GENERAL INFO

Title: 000185089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 F 3 O 2 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: -1463.47257764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5419 -1.1565 -1.0430 3.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7292 -87.5910 -106.7207 -2.2070 -0.1305 -0.2505

JOB |

Energies

Energy Value Units
SCF Done: -1463.47250888 Eh
Zero-point correction 0.209410 Eh
Thermal correction to Energy 0.228096 Eh
Thermal correction to Enthalpy 0.229040 Eh
Thermal correction to Gibbs Free Energy 0.157703 Eh
Sum of electronic and zero-point Energies -1463.263099 Eh
Sum of electronic and thermal Energies -1463.244413 Eh
Sum of electronic and thermal Enthalpies -1463.243469 Eh
Sum of electronic and thermal Free Energies -1463.314806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6554 1.0092 0.7691 3.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6140 -87.4613 -107.1370 1.4161 1.3162 0.2024

Report data Creative Commons License
This HTML file Creative Commons License