GENERAL INFO

Title: /model_system 1_H-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315510
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C5H6N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -454.035756109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5753 -2.3170 0.0000 2.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2932 -55.0428 -51.9541 -1.7970 0.0009 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -454.035756109 Eh
Zero-point correction 0.110392 Eh
Thermal correction to Energy 0.119917 Eh
Thermal correction to Enthalpy 0.120861 Eh
Thermal correction to Gibbs Free Energy 0.075292 Eh
Sum of electronic and zero-point Energies -453.925364 Eh
Sum of electronic and thermal Energies -453.915839 Eh
Sum of electronic and thermal Enthalpies -453.914895 Eh
Sum of electronic and thermal Free Energies -453.960465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5753 -2.3170 0.0000 2.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2932 -55.0428 -51.9541 -1.7969 0.0009 -0.0000

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