GENERAL INFO

Title: 000139027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 6 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: -1148.70096237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 -3.3319 -0.0165 3.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2051 -59.4389 -68.9236 0.0239 -0.0034 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -1148.70096226 Eh
Zero-point correction 0.037098 Eh
Thermal correction to Energy 0.045970 Eh
Thermal correction to Enthalpy 0.046914 Eh
Thermal correction to Gibbs Free Energy 0.002104 Eh
Sum of electronic and zero-point Energies -1148.663865 Eh
Sum of electronic and thermal Energies -1148.654993 Eh
Sum of electronic and thermal Enthalpies -1148.654048 Eh
Sum of electronic and thermal Free Energies -1148.698858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3318 -0.0207 -0.0045 3.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8202 -73.2046 -68.9237 0.0823 -0.0103 0.0005

Report data Creative Commons License
This HTML file Creative Commons License