GENERAL INFO

Title: 000153233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 O 2 S 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: -1175.47306401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0645 1.4543 0.1453 3.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1603 -135.4225 -103.9602 0.9683 -0.9650 0.6755

JOB |

Energies

Energy Value Units
SCF Done: -1175.47304986 Eh
Zero-point correction 0.212687 Eh
Thermal correction to Energy 0.227116 Eh
Thermal correction to Enthalpy 0.228060 Eh
Thermal correction to Gibbs Free Energy 0.169952 Eh
Sum of electronic and zero-point Energies -1175.260363 Eh
Sum of electronic and thermal Energies -1175.245934 Eh
Sum of electronic and thermal Enthalpies -1175.244990 Eh
Sum of electronic and thermal Free Energies -1175.303098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1328 -1.2973 0.1726 3.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1170 -135.3182 -103.9453 4.5918 0.9247 -0.0776

Report data Creative Commons License
This HTML file Creative Commons License