GENERAL INFO

Title: 000075710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 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: -729.045031974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4471 2.5316 -0.0019 2.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0498 -49.4929 -57.5931 0.6895 -0.0072 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -729.045038136 Eh
Zero-point correction 0.088443 Eh
Thermal correction to Energy 0.095815 Eh
Thermal correction to Enthalpy 0.096759 Eh
Thermal correction to Gibbs Free Energy 0.056015 Eh
Sum of electronic and zero-point Energies -728.956595 Eh
Sum of electronic and thermal Energies -728.949223 Eh
Sum of electronic and thermal Enthalpies -728.948279 Eh
Sum of electronic and thermal Free Energies -728.989023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1114 2.6962 0.0015 2.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0524 -48.7998 -57.5935 -0.4529 0.0108 0.0050

Report data Creative Commons License
This HTML file Creative Commons License