GENERAL INFO

Title: 000165414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -414.313764113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2697 -4.5922 0.0016 4.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1264 -37.7508 -46.9474 -1.9282 -0.0025 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -414.313769771 Eh
Zero-point correction 0.084925 Eh
Thermal correction to Energy 0.091131 Eh
Thermal correction to Enthalpy 0.092075 Eh
Thermal correction to Gibbs Free Energy 0.054502 Eh
Sum of electronic and zero-point Energies -414.228844 Eh
Sum of electronic and thermal Energies -414.222639 Eh
Sum of electronic and thermal Enthalpies -414.221695 Eh
Sum of electronic and thermal Free Energies -414.259268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4219 4.5475 -0.0016 4.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0304 -37.8478 -46.9474 2.5536 0.0027 0.0021

Report data Creative Commons License
This HTML file Creative Commons License