GENERAL INFO

Title: 000255586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2
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: -644.914964610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1118 4.4666 0.0063 9.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2494 -65.3956 -84.9638 2.8860 0.0125 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -644.914966037 Eh
Zero-point correction 0.162364 Eh
Thermal correction to Energy 0.173566 Eh
Thermal correction to Enthalpy 0.174510 Eh
Thermal correction to Gibbs Free Energy 0.124055 Eh
Sum of electronic and zero-point Energies -644.752602 Eh
Sum of electronic and thermal Energies -644.741400 Eh
Sum of electronic and thermal Enthalpies -644.740456 Eh
Sum of electronic and thermal Free Energies -644.790911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2051 4.2928 0.0001 9.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6605 -65.2871 -84.9639 -1.6097 -0.0013 0.0009

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