GENERAL INFO

Title: 000038775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 1 S 2
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: -1322.09902057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4885 0.3256 0.1187 3.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8368 -89.9800 -103.0536 5.9084 -0.9437 -4.8354

JOB |

Energies

Energy Value Units
SCF Done: -1322.09894959 Eh
Zero-point correction 0.210860 Eh
Thermal correction to Energy 0.224894 Eh
Thermal correction to Enthalpy 0.225838 Eh
Thermal correction to Gibbs Free Energy 0.169219 Eh
Sum of electronic and zero-point Energies -1321.888089 Eh
Sum of electronic and thermal Energies -1321.874055 Eh
Sum of electronic and thermal Enthalpies -1321.873111 Eh
Sum of electronic and thermal Free Energies -1321.929731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4765 0.4491 -0.0357 3.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5444 -91.2445 -102.1655 -5.9497 -1.4867 5.7567

Report data Creative Commons License
This HTML file Creative Commons License