GENERAL INFO

Title: 000015230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89184
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: -786.723819062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9740 3.4693 -0.3031 4.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6618 -61.7483 -60.6185 2.4922 -12.9096 -1.6408

JOB |

Energies

Energy Value Units
SCF Done: -786.723869187 Eh
Zero-point correction 0.152167 Eh
Thermal correction to Energy 0.163108 Eh
Thermal correction to Enthalpy 0.164052 Eh
Thermal correction to Gibbs Free Energy 0.111727 Eh
Sum of electronic and zero-point Energies -786.571703 Eh
Sum of electronic and thermal Energies -786.560761 Eh
Sum of electronic and thermal Enthalpies -786.559817 Eh
Sum of electronic and thermal Free Energies -786.612142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3322 2.7588 1.7245 4.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0103 -56.4719 -61.6852 4.7099 -8.4586 -2.8037

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