GENERAL INFO

Title: 000072846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 1
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: -701.251873675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0734 0.2015 -0.0005 1.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7055 -95.1083 -94.0231 1.4720 -0.0039 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -701.251866322 Eh
Zero-point correction 0.187711 Eh
Thermal correction to Energy 0.199777 Eh
Thermal correction to Enthalpy 0.200721 Eh
Thermal correction to Gibbs Free Energy 0.149558 Eh
Sum of electronic and zero-point Energies -701.064155 Eh
Sum of electronic and thermal Energies -701.052089 Eh
Sum of electronic and thermal Enthalpies -701.051145 Eh
Sum of electronic and thermal Free Energies -701.102308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0690 -0.2236 -0.0005 1.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4576 -95.1742 -94.0233 1.0062 0.0024 0.0007

Report data Creative Commons License
This HTML file Creative Commons License