GENERAL INFO

Title: /DETA_CO2_terminal_ZW_H+central DETA_CO2_terminal_ZW_H+central_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322341
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C5H13N3O2
Calculation type: Geometry optimization Minimum
Method(s): RHF
Temperature 298.150 K
Pressure 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: -509.979219495 Eh

Energy Value Units
H3ACC 107.26831345 Eh
H3BCC 109.39791735 Eh
H4ACC 109.93732044 Eh
H4BCC 106.37746675 Eh
N2CC 110.67243145 Eh
N3CC 113.0338964 Eh
H3ACCN 162.52622189 Eh
H3BCCN -81.845624 Eh
H4ACCN -58.49147625 Eh
H4BCCN 186.22610194 Eh
N2CCN 36.74600129 Eh
H2NANCC 178.8347379 Eh
H2NBNCC 56.10975458 Eh
N3CCN 67.92910066 Eh
H3NANCC -223.23858023 Eh
C5NCC -85.13271786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2110 8.2023 0.1285 11.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4521 -64.2702 -60.6877 15.6232 0.1827 -0.7428

JOB |

Energies

Energy Value Units
Zero-point correction 0.217555 Eh
Thermal correction to Energy 0.227781 Eh
Thermal correction to Enthalpy 0.228725 Eh
Thermal correction to Gibbs Free Energy 0.181171 Eh
Sum of electronic and zero-point Energies -509.761664 Eh
Sum of electronic and thermal Energies -509.751439 Eh
Sum of electronic and thermal Enthalpies -509.750495 Eh
Sum of electronic and thermal Free Energies -509.798049 Eh

Energy Value Units
H3ACC 107.26831345 Eh
H3BCC 109.39791735 Eh
H4ACC 109.93732044 Eh
H4BCC 106.37746675 Eh
N2CC 110.67243145 Eh
N3CC 113.0338964 Eh
H3ACCN 162.52622189 Eh
H3BCCN -81.845624 Eh
H4ACCN -58.49147625 Eh
H4BCCN 186.22610194 Eh
N2CCN 36.74600129 Eh
H2NANCC 178.8347379 Eh
H2NBNCC 56.10975458 Eh
N3CCN 67.92910066 Eh
H3NANCC -223.23858023 Eh
C5NCC -85.13271786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2110 8.2023 0.1285 11.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4521 -64.2702 -60.6877 15.6232 0.1827 -0.7428

JOB |

Energies

Energy Value Units
SCF Done: -509.975754731 Eh

alpha-alpha T2 = 0.6078563921e-01 E2 = -0.1959444922e+00
alpha-beta T2 = 0.3391260296e+00 E2 = -0.1108548745e+01
beta-beta T2 = 0.6078563921e-01 E2 = -0.1959444922e+00
ANorm 0.1208593111e+01
E2 -0.1500437730e+01
EUMP2 -0.51147619246108e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6880 4.8851 0.7079 8.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4557 -61.7892 -61.3929 15.9355 -1.2598 0.4894

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