GENERAL INFO

Title: 000069577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -786.693196432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6129 -2.7572 -1.1562 5.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6378 -64.5769 -60.8095 -2.6207 -7.0728 -0.6607

JOB |

Energies

Energy Value Units
SCF Done: -786.693155045 Eh
Zero-point correction 0.150486 Eh
Thermal correction to Energy 0.161759 Eh
Thermal correction to Enthalpy 0.162703 Eh
Thermal correction to Gibbs Free Energy 0.110145 Eh
Sum of electronic and zero-point Energies -786.542669 Eh
Sum of electronic and thermal Energies -786.531396 Eh
Sum of electronic and thermal Enthalpies -786.530452 Eh
Sum of electronic and thermal Free Energies -786.583010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4935 -2.8295 1.4214 5.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2067 -64.9558 -60.8790 0.5352 -7.4997 0.7860

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