GENERAL INFO

Title: 000242842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9FN2O2S
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: -1219.36887904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1294 -3.7853 -0.4300 4.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0638 -126.0823 -101.4837 -8.3560 6.9778 7.7108

JOB |

Energies

Energy Value Units
SCF Done: -1219.36888100 Eh
Zero-point correction 0.188300 Eh
Thermal correction to Energy 0.204051 Eh
Thermal correction to Enthalpy 0.204996 Eh
Thermal correction to Gibbs Free Energy 0.143832 Eh
Sum of electronic and zero-point Energies -1219.180581 Eh
Sum of electronic and thermal Energies -1219.164830 Eh
Sum of electronic and thermal Enthalpies -1219.163885 Eh
Sum of electronic and thermal Free Energies -1219.225049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3402 3.0432 1.9714 4.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8075 -124.5645 -98.2394 12.1620 -3.1382 -2.4493

Report data Creative Commons License
This HTML file Creative Commons License