GENERAL INFO

Title: 000292496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO2S
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: -988.727838622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0054 -4.5210 -0.0026 6.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0026 -85.4025 -100.5517 -10.5424 -0.0391 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -988.727819691 Eh
Zero-point correction 0.166701 Eh
Thermal correction to Energy 0.178756 Eh
Thermal correction to Enthalpy 0.179700 Eh
Thermal correction to Gibbs Free Energy 0.128579 Eh
Sum of electronic and zero-point Energies -988.561119 Eh
Sum of electronic and thermal Energies -988.549064 Eh
Sum of electronic and thermal Enthalpies -988.548119 Eh
Sum of electronic and thermal Free Energies -988.599241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3858 4.1536 -0.0054 6.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2866 -82.9779 -100.5505 -9.9464 0.0189 -0.0029

Report data Creative Commons License
This HTML file Creative Commons License