GENERAL INFO

Title: 000067893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 F 1 N 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: -708.188825018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2040 -2.6745 -1.4188 5.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4594 -50.8759 -47.7389 -1.5884 -5.0416 -0.7701

JOB |

Energies

Energy Value Units
SCF Done: -708.188816543 Eh
Zero-point correction 0.094639 Eh
Thermal correction to Energy 0.103097 Eh
Thermal correction to Enthalpy 0.104041 Eh
Thermal correction to Gibbs Free Energy 0.059311 Eh
Sum of electronic and zero-point Energies -708.094177 Eh
Sum of electronic and thermal Energies -708.085719 Eh
Sum of electronic and thermal Enthalpies -708.084775 Eh
Sum of electronic and thermal Free Energies -708.129505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0593 -2.8346 1.5257 5.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5647 -51.4914 -47.7815 -0.0289 -5.5150 0.7152

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