GENERAL INFO

Title: 000254248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157511
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: -491.552817679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3082 -0.6131 0.0004 1.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2128 -58.4342 -57.2718 7.2613 0.0027 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -491.552823424 Eh
Zero-point correction 0.115472 Eh
Thermal correction to Energy 0.124482 Eh
Thermal correction to Enthalpy 0.125426 Eh
Thermal correction to Gibbs Free Energy 0.080305 Eh
Sum of electronic and zero-point Energies -491.437352 Eh
Sum of electronic and thermal Energies -491.428342 Eh
Sum of electronic and thermal Enthalpies -491.427398 Eh
Sum of electronic and thermal Free Energies -491.472518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2968 0.6367 0.0008 1.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2733 -58.6672 -57.2720 7.1944 -0.0020 0.0027

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