GENERAL INFO

Title: 000144722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 4 N 2 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: -1134.62916481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4588 0.0000 -0.0003 1.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4403 -91.6926 -75.1460 -0.0002 0.0015 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1134.62916481 Eh
Zero-point correction 0.053816 Eh
Thermal correction to Energy 0.064207 Eh
Thermal correction to Enthalpy 0.065151 Eh
Thermal correction to Gibbs Free Energy 0.017408 Eh
Sum of electronic and zero-point Energies -1134.575349 Eh
Sum of electronic and thermal Energies -1134.564958 Eh
Sum of electronic and thermal Enthalpies -1134.564014 Eh
Sum of electronic and thermal Free Energies -1134.611756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4588 0.0000 -0.0003 1.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0046 -91.6926 -75.1460 -0.0001 -0.0014 -0.0002

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