GENERAL INFO

Title: 000144979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -590.395367533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0519 -2.1782 0.0000 2.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4255 -27.2400 -28.9639 0.9180 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -590.395372744 Eh
Zero-point correction 0.009768 Eh
Thermal correction to Energy 0.014133 Eh
Thermal correction to Enthalpy 0.015077 Eh
Thermal correction to Gibbs Free Energy -0.017756 Eh
Sum of electronic and zero-point Energies -590.385605 Eh
Sum of electronic and thermal Energies -590.381240 Eh
Sum of electronic and thermal Enthalpies -590.380296 Eh
Sum of electronic and thermal Free Energies -590.413129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5328 2.3596 0.0000 2.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3750 -30.6172 -28.9638 -3.4812 0.0000 0.0000

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