GENERAL INFO

Title: 000298626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187338
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: -491.487777853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8861 3.0750 0.0000 6.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8328 -55.6544 -57.6484 2.2790 -0.0038 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -491.487772239 Eh
Zero-point correction 0.114524 Eh
Thermal correction to Energy 0.122583 Eh
Thermal correction to Enthalpy 0.123528 Eh
Thermal correction to Gibbs Free Energy 0.080438 Eh
Sum of electronic and zero-point Energies -491.373248 Eh
Sum of electronic and thermal Energies -491.365189 Eh
Sum of electronic and thermal Enthalpies -491.364245 Eh
Sum of electronic and thermal Free Energies -491.407334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7975 3.2390 0.0000 6.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7667 -55.5836 -57.6483 2.2298 -0.0030 -0.0022

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