GENERAL INFO

Title: /DETA_CO2_terminal_ZW_H+central DETA_CO2_terminal_ZW_H+central_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322342
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C5H13N3O2
Calculation type: Geometry optimization Minimum
Method(s): RHF
Temperature 298.150 298.150 K
Pressure 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: -507.128842270 Eh

Energy Value Units
H3ACC 107.76459528 Eh
H3BCC 109.93746292 Eh
H4ACC 106.74916622 Eh
H4BCC 109.93346137 Eh
N2CC 108.20271194 Eh
N3CC 109.67258251 Eh
H3ACCN 166.36482222 Eh
H3BCCN -76.21846201 Eh
H4ACCN -154.66940919 Eh
H4BCCN 87.28828007 Eh
N2CCN 41.90284094 Eh
H2NANCC 199.65723577 Eh
H2NBNCC 68.23477644 Eh
N3CCN -32.12371377 Eh
H3NANCC -220.78579452 Eh
C5NCC -61.74002853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7145 -8.9471 -3.9981 10.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8322 -64.4452 -62.7192 2.9780 4.9276 -2.9025

JOB |

Energies

Energy Value Units
SCF Done: -507.128842270 Eh
Zero-point correction 0.218701 Eh
Thermal correction to Energy 0.228227 Eh
Thermal correction to Enthalpy 0.229171 Eh
Thermal correction to Gibbs Free Energy 0.184413 Eh
Sum of electronic and zero-point Energies -506.910142 Eh
Sum of electronic and thermal Energies -506.900616 Eh
Sum of electronic and thermal Enthalpies -506.899671 Eh
Sum of electronic and thermal Free Energies -506.944429 Eh

Energy Value Units
H3ACC 107.76459528 Eh
H3BCC 109.93746292 Eh
H4ACC 106.74916622 Eh
H4BCC 109.93346137 Eh
N2CC 108.20271194 Eh
N3CC 109.67258251 Eh
H3ACCN 166.36482222 Eh
H3BCCN -76.21846201 Eh
H4ACCN -154.66940919 Eh
H4BCCN 87.28828007 Eh
N2CCN 41.90284094 Eh
H2NANCC 199.65723577 Eh
H2NBNCC 68.23477644 Eh
N3CCN -32.12371377 Eh
H3NANCC -220.78579452 Eh
C5NCC -61.74002853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7145 -8.9471 -3.9981 10.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8322 -64.4452 -62.7192 2.9780 4.9276 -2.9025

JOB |

Energies

Energy Value Units
SCF Done: -509.947814814 Eh

Energy Value Units
H3ACC 107.11395964 Eh
H3BCC 110.20331567 Eh
H4ACC 106.88089433 Eh
H4BCC 109.44582186 Eh
N2CC 109.5611682 Eh
N3CC 110.541818 Eh
H3ACCN 170.27313826 Eh
H3BCCN -73.68863034 Eh
H4ACCN -152.07363399 Eh
H4BCCN 91.12192173 Eh
N2CCN 44.9770517 Eh
H2NANCC 187.2345811 Eh
H2NBNCC 64.96296566 Eh
N3CCN -27.79042078 Eh
H3NANCC -210.45830957 Eh
C5NCC -67.55368884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9203 -8.6855 -3.4897 11.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3178 -63.4064 -63.6376 7.5582 4.9841 -1.2056

JOB |

Energies

Energy Value Units
SCF Done: -509.947814814 Eh
Zero-point correction 0.220288 Eh
Thermal correction to Energy 0.230313 Eh
Thermal correction to Enthalpy 0.231257 Eh
Thermal correction to Gibbs Free Energy 0.184114 Eh
Sum of electronic and zero-point Energies -509.727527 Eh
Sum of electronic and thermal Energies -509.717502 Eh
Sum of electronic and thermal Enthalpies -509.716558 Eh
Sum of electronic and thermal Free Energies -509.763701 Eh

Energy Value Units
H3ACC 107.11395964 Eh
H3BCC 110.20331567 Eh
H4ACC 106.88089433 Eh
H4BCC 109.44582186 Eh
N2CC 109.5611682 Eh
N3CC 110.541818 Eh
H3ACCN 170.27313826 Eh
H3BCCN -73.68863034 Eh
H4ACCN -152.07363399 Eh
H4BCCN 91.12192173 Eh
N2CCN 44.9770517 Eh
H2NANCC 187.2345811 Eh
H2NBNCC 64.96296566 Eh
N3CCN -27.79042078 Eh
H3NANCC -210.45830957 Eh
C5NCC -67.55368884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9203 -8.6855 -3.4897 11.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3178 -63.4064 -63.6376 7.5582 4.9841 -1.2056

JOB |

Energies

Energy Value Units
SCF Done: -509.979208404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2644 8.2006 0.0952 11.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4169 -64.2222 -60.7230 15.6819 0.1816 -0.6318

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