GENERAL INFO

Title: 000067705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -747.441446950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2892 -1.7485 1.6179 4.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9807 -55.1364 -54.6790 -9.5487 4.0526 0.6180

JOB |

Energies

Energy Value Units
SCF Done: -747.441436563 Eh
Zero-point correction 0.122673 Eh
Thermal correction to Energy 0.132509 Eh
Thermal correction to Enthalpy 0.133454 Eh
Thermal correction to Gibbs Free Energy 0.085179 Eh
Sum of electronic and zero-point Energies -747.318763 Eh
Sum of electronic and thermal Energies -747.308927 Eh
Sum of electronic and thermal Enthalpies -747.307983 Eh
Sum of electronic and thermal Free Energies -747.356258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3024 1.5784 1.7525 4.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4659 -55.3746 -54.7017 -10.7491 -3.4435 -0.3991

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