GENERAL INFO

Title: 000085171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 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: -768.300989904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6863 0.9762 -0.8683 1.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8284 -52.8254 -60.3605 -2.5938 2.1159 0.8683

JOB |

Energies

Energy Value Units
SCF Done: -768.300977301 Eh
Zero-point correction 0.116815 Eh
Thermal correction to Energy 0.125421 Eh
Thermal correction to Enthalpy 0.126365 Eh
Thermal correction to Gibbs Free Energy 0.082130 Eh
Sum of electronic and zero-point Energies -768.184162 Eh
Sum of electronic and thermal Energies -768.175557 Eh
Sum of electronic and thermal Enthalpies -768.174613 Eh
Sum of electronic and thermal Free Energies -768.218847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5982 1.1910 0.6330 1.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7270 -53.3105 -59.3399 1.5441 0.8129 -2.2583

Report data Creative Commons License
This HTML file Creative Commons License