GENERAL INFO

Title: 000225732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O
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: -492.517840605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9614 6.9441 0.0004 7.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5561 -54.8257 -66.2601 -15.1097 -0.0017 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -492.517832665 Eh
Zero-point correction 0.124316 Eh
Thermal correction to Energy 0.132609 Eh
Thermal correction to Enthalpy 0.133553 Eh
Thermal correction to Gibbs Free Energy 0.091223 Eh
Sum of electronic and zero-point Energies -492.393517 Eh
Sum of electronic and thermal Energies -492.385224 Eh
Sum of electronic and thermal Enthalpies -492.384280 Eh
Sum of electronic and thermal Free Energies -492.426610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7051 7.0479 -0.0004 7.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2190 -56.8377 -66.2601 15.1977 -0.0020 -0.0012

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