GENERAL INFO

Title: 000064984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 4 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: -1215.03275778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1046 -5.1288 3.9719 6.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4411 -105.8092 -125.2663 14.1624 6.7138 -0.9822

JOB |

Energies

Energy Value Units
SCF Done: -1215.03285305 Eh
Zero-point correction 0.186048 Eh
Thermal correction to Energy 0.201831 Eh
Thermal correction to Enthalpy 0.202776 Eh
Thermal correction to Gibbs Free Energy 0.141729 Eh
Sum of electronic and zero-point Energies -1214.846805 Eh
Sum of electronic and thermal Energies -1214.831022 Eh
Sum of electronic and thermal Enthalpies -1214.830077 Eh
Sum of electronic and thermal Free Energies -1214.891124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9952 -1.7978 -6.1536 6.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8101 -117.6984 -118.5315 -11.8588 0.0302 7.0483

Report data Creative Commons License
This HTML file Creative Commons License