GENERAL INFO

Title: /DETA/DETA_Cs_5 DETA_Cs_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322368
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H13N3
Calculation type: Geometry optimization Minimum
Method(s): RHF RMP2-FC
Temperature 298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -318.394001159 Eh

Energy Value Units
H3ACC 108.40617194 Eh
H3BCC 109.01370834 Eh
N2CC 111.24045293 Eh
H3ACCN 180.28553829 Eh
H3BCCN -62.69137059 Eh
N2CCN 61.76552768 Eh
H2NANCC 172.43866133 Eh
H2NBNCC -76.41440562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5356 0.9371 0.0000 1.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4851 -38.1676 -37.5863 -1.6923 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -318.394001159 Eh
Zero-point correction 0.218535 Eh
Thermal correction to Energy 0.227209 Eh
Thermal correction to Enthalpy 0.228153 Eh
Thermal correction to Gibbs Free Energy 0.184217 Eh
Sum of electronic and zero-point Energies -318.175466 Eh
Sum of electronic and thermal Energies -318.166792 Eh
Sum of electronic and thermal Enthalpies -318.165848 Eh
Sum of electronic and thermal Free Energies -318.209784 Eh

Energy Value Units
H3ACC 108.40617194 Eh
H3BCC 109.01370834 Eh
N2CC 111.24045293 Eh
H3ACCN 180.28553829 Eh
H3BCCN -62.69137059 Eh
N2CCN 61.76552768 Eh
H2NANCC 172.43866133 Eh
H2NBNCC -76.41440562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5356 0.9371 0.0000 1.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4851 -38.1676 -37.5863 -1.6923 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -320.564845771 Eh

Energy Value Units
H3ACC 109.94137164 Eh
H3BCC 107.76134827 Eh
N2CC 109.11839926 Eh
H3ACCN 186.77243752 Eh
H3BCCN -55.12033322 Eh
N2CCN 61.75962263 Eh
H2NANCC 71.01713728 Eh
H2NBNCC -159.56750359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1300 -0.3703 0.0000 1.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0836 -44.0057 -33.3258 -0.0980 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -320.564845771 Eh
Zero-point correction 0.197813 Eh
Thermal correction to Energy 0.206494 Eh
Thermal correction to Enthalpy 0.207438 Eh
Thermal correction to Gibbs Free Energy 0.164418 Eh
Sum of electronic and zero-point Energies -320.367033 Eh
Sum of electronic and thermal Energies -320.358352 Eh
Sum of electronic and thermal Enthalpies -320.357408 Eh
Sum of electronic and thermal Free Energies -320.400428 Eh

Energy Value Units
H3ACC 109.94137164 Eh
H3BCC 107.76134827 Eh
N2CC 109.11839926 Eh
H3ACCN 186.77243752 Eh
H3BCCN -55.12033322 Eh
N2CCN 61.75962263 Eh
H2NANCC 71.01713728 Eh
H2NBNCC -159.56750359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1300 -0.3703 0.0000 1.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0836 -44.0057 -33.3258 -0.0980 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -322.354892228 Eh

Energy Value Units
H3ACC 109.1180122 Eh
H3BCC 108.49392961 Eh
N2CC 110.4218391 Eh
H3ACCN 189.42658438 Eh
H3BCCN -53.69814886 Eh
N2CCN 64.53385856 Eh
H2NANCC 72.83098954 Eh
H2NBNCC -168.2916378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8996 -0.9839 0.0000 1.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7217 -45.8353 -31.8733 0.6918 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -322.354892228 Eh
Zero-point correction 0.200028 Eh
Thermal correction to Energy 0.208581 Eh
Thermal correction to Enthalpy 0.209526 Eh
Thermal correction to Gibbs Free Energy 0.166612 Eh
Sum of electronic and zero-point Energies -322.154864 Eh
Sum of electronic and thermal Energies -322.146311 Eh
Sum of electronic and thermal Enthalpies -322.145367 Eh
Sum of electronic and thermal Free Energies -322.188280 Eh

Energy Value Units
H3ACC 109.1180122 Eh
H3BCC 108.49392961 Eh
N2CC 110.4218391 Eh
H3ACCN 189.42658438 Eh
H3BCCN -53.69814886 Eh
N2CCN 64.53385856 Eh
H2NANCC 72.83098954 Eh
H2NBNCC -168.2916378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8996 -0.9839 0.0000 1.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7217 -45.8353 -31.8733 0.6918 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -322.366130788 Eh

Energy Value Units
H3ACC 108.9976038 Eh
H3BCC 108.66534652 Eh
N2CC 110.5772866 Eh
H3ACCN 189.30384984 Eh
H3BCCN -53.65531637 Eh
N2CCN 64.72327179 Eh
H2NANCC 72.68233249 Eh
H2NBNCC -167.44883937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7671 -1.1406 0.0000 1.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5306 -46.6688 -33.0530 0.7783 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.199602 Eh
Thermal correction to Energy 0.208231 Eh
Thermal correction to Enthalpy 0.209175 Eh
Thermal correction to Gibbs Free Energy 0.166067 Eh
Sum of electronic and zero-point Energies -322.166529 Eh
Sum of electronic and thermal Energies -322.157900 Eh
Sum of electronic and thermal Enthalpies -322.156955 Eh
Sum of electronic and thermal Free Energies -322.200064 Eh

Energy Value Units
H3ACC 108.9976038 Eh
H3BCC 108.66534652 Eh
N2CC 110.5772866 Eh
H3ACCN 189.30384984 Eh
H3BCCN -53.65531637 Eh
N2CCN 64.72327179 Eh
H2NANCC 72.68233249 Eh
H2NBNCC -167.44883937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7671 -1.1406 0.0000 1.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5306 -46.6688 -33.0530 0.7783 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -322.352007024 Eh

alpha-alpha T2 = 0.4012775143e-01 E2 = -0.1256824537e+00
alpha-beta T2 = 0.2411429170e+00 E2 = -0.7654652762e+00
beta-beta T2 = 0.4012775143e-01 E2 = -0.1256824537e+00
ANorm 0.1149520952e+01
E2 -0.1016830183e+01
EUMP2 -0.32336883720728e+03
Energy Value Units
H3ACC 109.54020991 Eh
H3BCC 108.23700701 Eh
N2CC 109.23702574 Eh
H3ACCN 188.23993482 Eh
H3BCCN -54.49417141 Eh
N2CCN 62.73112404 Eh
H2NANCC 74.4274001 Eh
H2NBNCC -169.17739998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1602 -0.9181 0.0000 1.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7860 -45.9929 -32.1982 0.4213 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -322.352007024 Eh
Zero-point correction 0.190238 Eh
Thermal correction to Energy 0.198998 Eh
Thermal correction to Enthalpy 0.199942 Eh
Thermal correction to Gibbs Free Energy 0.156674 Eh
Sum of electronic and zero-point Energies -323.178600 Eh
Sum of electronic and thermal Energies -323.169840 Eh
Sum of electronic and thermal Enthalpies -323.168895 Eh
Sum of electronic and thermal Free Energies -323.212163 Eh

alpha-alpha T2 = 0.4012775151e-01 E2 = -0.1256824543e+00
alpha-beta T2 = 0.2411429177e+00 E2 = -0.7654652799e+00
beta-beta T2 = 0.4012775151e-01 E2 = -0.1256824543e+00
ANorm 0.1625668122e+01
E2 -0.1016830188e+01
EUMP2 -0.32336883721225e+03
Energy Value Units
H3ACC 109.54020991 Eh
H3BCC 108.23700701 Eh
N2CC 109.23702574 Eh
H3ACCN 188.23993482 Eh
H3BCCN -54.49417141 Eh
N2CCN 62.73112404 Eh
H2NANCC 74.4274001 Eh
H2NBNCC -169.17739998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1602 -0.9181 0.0000 1.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7860 -45.9929 -32.1982 0.4213 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -322.363233861 Eh

alpha-alpha T2 = 0.4200744127e-01 E2 = -0.1283901872e+00
alpha-beta T2 = 0.2481776485e+00 E2 = -0.7763682133e+00
beta-beta T2 = 0.4200744127e-01 E2 = -0.1283901872e+00
ANorm 0.1154206451e+01
E2 -0.1033148588e+01
EUMP2 -0.32339638244836e+03
Energy Value Units
H3ACC 109.38840961 Eh
H3BCC 108.53094937 Eh
N2CC 109.26151752 Eh
H3ACCN 188.30275428 Eh
H3BCCN -54.03184384 Eh
N2CCN 63.28407147 Eh
H2NANCC 74.73677723 Eh
H2NBNCC -166.40573852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9600 -0.9991 0.0000 1.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5852 -46.4849 -33.6327 0.4933 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -322.363233861 Eh
Zero-point correction 0.189195 Eh
Thermal correction to Energy 0.198067 Eh
Thermal correction to Enthalpy 0.199011 Eh
Thermal correction to Gibbs Free Energy 0.155468 Eh
Sum of electronic and zero-point Energies -323.207187 Eh
Sum of electronic and thermal Energies -323.198316 Eh
Sum of electronic and thermal Enthalpies -323.197371 Eh
Sum of electronic and thermal Free Energies -323.240914 Eh

alpha-alpha T2 = 0.4200744139e-01 E2 = -0.1283901874e+00
alpha-beta T2 = 0.2481776490e+00 E2 = -0.7763682139e+00
beta-beta T2 = 0.4200744139e-01 E2 = -0.1283901874e+00
ANorm 0.1632294417e+01
E2 -0.1033148589e+01
EUMP2 -0.32339638244925e+03
Energy Value Units
H3ACC 109.38840961 Eh
H3BCC 108.53094937 Eh
N2CC 109.26151752 Eh
H3ACCN 188.30275428 Eh
H3BCCN -54.03184384 Eh
N2CCN 63.28407147 Eh
H2NANCC 74.73677723 Eh
H2NBNCC -166.40573852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9600 -0.9991 0.0000 1.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5852 -46.4849 -33.6327 0.4933 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License