GENERAL INFO

Title: 000136311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 2 N 1 P 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: -1031.43305201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7147 0.0095 -2.2793 2.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8625 -49.8979 -45.6786 -0.1178 3.6418 -0.2549

JOB |

Energies

Energy Value Units
SCF Done: -1031.43305819 Eh
Zero-point correction 0.015326 Eh
Thermal correction to Energy 0.022241 Eh
Thermal correction to Enthalpy 0.023185 Eh
Thermal correction to Gibbs Free Energy -0.017673 Eh
Sum of electronic and zero-point Energies -1031.417733 Eh
Sum of electronic and thermal Energies -1031.410817 Eh
Sum of electronic and thermal Enthalpies -1031.409873 Eh
Sum of electronic and thermal Free Energies -1031.450731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5487 -0.0064 2.3249 2.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4650 -49.9083 -46.3558 -0.0078 4.1702 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License