GENERAL INFO

Title: 000069678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 4 O 3 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: -1098.34795152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3345 -2.2919 -1.4671 2.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4998 -64.0296 -66.2179 -0.1883 -0.1534 2.3836

JOB |

Energies

Energy Value Units
SCF Done: -1098.34794403 Eh
Zero-point correction 0.029250 Eh
Thermal correction to Energy 0.039693 Eh
Thermal correction to Enthalpy 0.040637 Eh
Thermal correction to Gibbs Free Energy -0.007746 Eh
Sum of electronic and zero-point Energies -1098.318694 Eh
Sum of electronic and thermal Energies -1098.308251 Eh
Sum of electronic and thermal Enthalpies -1098.307307 Eh
Sum of electronic and thermal Free Energies -1098.355690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 2.7300 0.2522 2.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4692 -62.6025 -67.7008 -0.8101 -0.0251 0.4977

Report data Creative Commons License
This HTML file Creative Commons License