GENERAL INFO

Title: 000123203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 F 3 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: -831.544434659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0441 -0.1159 1.2734 5.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1068 -54.0932 -49.5349 -0.2104 2.8053 -0.4934

JOB |

Energies

Energy Value Units
SCF Done: -831.544481632 Eh
Zero-point correction 0.087409 Eh
Thermal correction to Energy 0.097301 Eh
Thermal correction to Enthalpy 0.098246 Eh
Thermal correction to Gibbs Free Energy 0.050704 Eh
Sum of electronic and zero-point Energies -831.457073 Eh
Sum of electronic and thermal Energies -831.447180 Eh
Sum of electronic and thermal Enthalpies -831.446236 Eh
Sum of electronic and thermal Free Energies -831.493778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1459 0.5207 -0.5710 5.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5726 -54.0022 -48.5883 1.1798 3.4249 0.6177

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