GENERAL INFO

Title: 000097520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 1 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: -821.195570070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2717 1.6738 -0.0559 4.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7009 -61.2036 -66.1149 0.5139 0.4209 0.5495

JOB |

Energies

Energy Value Units
SCF Done: -821.195570665 Eh
Zero-point correction 0.091148 Eh
Thermal correction to Energy 0.099744 Eh
Thermal correction to Enthalpy 0.100689 Eh
Thermal correction to Gibbs Free Energy 0.055651 Eh
Sum of electronic and zero-point Energies -821.104423 Eh
Sum of electronic and thermal Energies -821.095826 Eh
Sum of electronic and thermal Enthalpies -821.094882 Eh
Sum of electronic and thermal Free Energies -821.139920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2391 -1.7557 -0.0029 4.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2919 -61.0938 -66.2162 -0.3299 -0.0326 -0.0144

Report data Creative Commons License
This HTML file Creative Commons License