GENERAL INFO

Title: 000250373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157318
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: -491.487089569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6874 -1.7989 0.0240 5.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0710 -61.2488 -57.5409 7.2861 0.3439 -0.2473

JOB |

Energies

Energy Value Units
SCF Done: -491.487078249 Eh
Zero-point correction 0.115050 Eh
Thermal correction to Energy 0.123878 Eh
Thermal correction to Enthalpy 0.124823 Eh
Thermal correction to Gibbs Free Energy 0.080064 Eh
Sum of electronic and zero-point Energies -491.372029 Eh
Sum of electronic and thermal Energies -491.363200 Eh
Sum of electronic and thermal Enthalpies -491.362256 Eh
Sum of electronic and thermal Free Energies -491.407014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7823 -1.5290 0.0013 5.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2386 -62.2496 -57.5262 -7.0434 0.0054 0.0051

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