GENERAL INFO

Title: 000066453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 3 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: -1196.45697770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8862 7.0946 0.2638 7.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7552 -123.1015 -102.3401 -6.1918 -6.5137 -13.5946

JOB |

Energies

Energy Value Units
SCF Done: -1196.45687024 Eh
Zero-point correction 0.220573 Eh
Thermal correction to Energy 0.237815 Eh
Thermal correction to Enthalpy 0.238759 Eh
Thermal correction to Gibbs Free Energy 0.173701 Eh
Sum of electronic and zero-point Energies -1196.236297 Eh
Sum of electronic and thermal Energies -1196.219055 Eh
Sum of electronic and thermal Enthalpies -1196.218111 Eh
Sum of electronic and thermal Free Energies -1196.283169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5140 -6.9811 -0.4106 7.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8143 -119.6107 -102.9584 6.2413 7.9324 -13.0661

Report data Creative Commons License
This HTML file Creative Commons License