GENERAL INFO

Title: 000067894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -825.944477943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5730 -1.3712 -1.7914 5.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6255 -69.0532 -67.7711 -12.2453 -5.6244 -0.6952

JOB |

Energies

Energy Value Units
SCF Done: -825.944460829 Eh
Zero-point correction 0.178377 Eh
Thermal correction to Energy 0.191040 Eh
Thermal correction to Enthalpy 0.191984 Eh
Thermal correction to Gibbs Free Energy 0.136068 Eh
Sum of electronic and zero-point Energies -825.766084 Eh
Sum of electronic and thermal Energies -825.753421 Eh
Sum of electronic and thermal Enthalpies -825.752477 Eh
Sum of electronic and thermal Free Energies -825.808393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5924 1.2613 1.8222 5.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2020 -69.5673 -67.7143 14.0270 5.0343 -0.5118

Report data Creative Commons License
This HTML file Creative Commons License