GENERAL INFO

Title: 000033025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 2
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: -776.321597012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0824 -0.9301 0.7036 6.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3746 -92.3006 -95.3785 -9.8687 4.2362 -5.0991

JOB |

Energies

Energy Value Units
SCF Done: -776.321573002 Eh
Zero-point correction 0.189110 Eh
Thermal correction to Energy 0.202633 Eh
Thermal correction to Enthalpy 0.203577 Eh
Thermal correction to Gibbs Free Energy 0.148085 Eh
Sum of electronic and zero-point Energies -776.132463 Eh
Sum of electronic and thermal Energies -776.118940 Eh
Sum of electronic and thermal Enthalpies -776.117996 Eh
Sum of electronic and thermal Free Energies -776.173488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0832 -1.1559 -0.1193 6.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5422 -89.5863 -98.2260 10.7837 -0.4200 3.4495

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