GENERAL INFO

Title: 000088042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1021.92976335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0844 1.2826 0.8840 4.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5263 -65.4710 -79.7152 6.4624 4.9624 -0.5628

JOB |

Energies

Energy Value Units
SCF Done: -1021.92975301 Eh
Zero-point correction 0.116721 Eh
Thermal correction to Energy 0.127480 Eh
Thermal correction to Enthalpy 0.128425 Eh
Thermal correction to Gibbs Free Energy 0.080142 Eh
Sum of electronic and zero-point Energies -1021.813032 Eh
Sum of electronic and thermal Energies -1021.802273 Eh
Sum of electronic and thermal Enthalpies -1021.801328 Eh
Sum of electronic and thermal Free Energies -1021.849611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9471 1.6527 0.8918 4.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7320 -64.4281 -79.3164 5.4830 4.4429 -0.9295

Report data Creative Commons License
This HTML file Creative Commons License