GENERAL INFO

Title: 000136263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 F 3 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: -775.150308454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0373 -0.3955 0.0004 3.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0673 -42.7538 -43.1476 1.1089 0.0110 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -775.150314094 Eh
Zero-point correction 0.050524 Eh
Thermal correction to Energy 0.057580 Eh
Thermal correction to Enthalpy 0.058524 Eh
Thermal correction to Gibbs Free Energy 0.018655 Eh
Sum of electronic and zero-point Energies -775.099791 Eh
Sum of electronic and thermal Energies -775.092734 Eh
Sum of electronic and thermal Enthalpies -775.091790 Eh
Sum of electronic and thermal Free Energies -775.131659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9863 -0.6811 -0.0012 3.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2461 -42.3433 -43.1477 -1.9241 0.0043 0.0005

Report data Creative Commons License
This HTML file Creative Commons License