GENERAL INFO

Title: 000278396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O2
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: -491.601557433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4219 -0.6230 0.0297 0.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5172 -53.1611 -60.4127 -12.1030 0.4662 -0.3717

JOB |

Energies

Energy Value Units
SCF Done: -491.601546876 Eh
Zero-point correction 0.117122 Eh
Thermal correction to Energy 0.125750 Eh
Thermal correction to Enthalpy 0.126695 Eh
Thermal correction to Gibbs Free Energy 0.083364 Eh
Sum of electronic and zero-point Energies -491.484425 Eh
Sum of electronic and thermal Energies -491.475797 Eh
Sum of electronic and thermal Enthalpies -491.474852 Eh
Sum of electronic and thermal Free Energies -491.518183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4523 -0.6021 0.0090 0.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3014 -54.3651 -60.4295 -11.8351 0.0161 -0.0355

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