GENERAL INFO

Title: 000057406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 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: -763.676998335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7690 -0.0962 -0.2431 0.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0149 -65.1491 -62.6713 2.2586 -1.7062 3.7373

JOB |

Energies

Energy Value Units
SCF Done: -763.677020192 Eh
Zero-point correction 0.171746 Eh
Thermal correction to Energy 0.182283 Eh
Thermal correction to Enthalpy 0.183227 Eh
Thermal correction to Gibbs Free Energy 0.134201 Eh
Sum of electronic and zero-point Energies -763.505274 Eh
Sum of electronic and thermal Energies -763.494737 Eh
Sum of electronic and thermal Enthalpies -763.493793 Eh
Sum of electronic and thermal Free Energies -763.542819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7607 -0.2820 0.0484 0.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5664 -60.7556 -67.6093 0.9653 -3.1964 2.4219

Report data Creative Commons License
This HTML file Creative Commons License