GENERAL INFO

Title: 000297318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16F4S
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: -1263.23749540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0431 0.1609 1.3880 6.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4669 -108.9057 -107.3274 -0.5261 -0.7880 1.2860

JOB |

Energies

Energy Value Units
SCF Done: -1263.23759903 Eh
Zero-point correction 0.259657 Eh
Thermal correction to Energy 0.275487 Eh
Thermal correction to Enthalpy 0.276431 Eh
Thermal correction to Gibbs Free Energy 0.217887 Eh
Sum of electronic and zero-point Energies -1262.977942 Eh
Sum of electronic and thermal Energies -1262.962112 Eh
Sum of electronic and thermal Enthalpies -1262.961168 Eh
Sum of electronic and thermal Free Energies -1263.019712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0893 -0.0050 1.1756 6.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3729 -109.3500 -106.7353 -0.9931 -0.1137 0.7903

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