GENERAL INFO

Title: 000288477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrS
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: -950.679826119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6116 -0.9000 -1.1515 1.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4806 -102.7885 -110.6848 -3.3508 2.0501 2.8055

JOB |

Energies

Energy Value Units
SCF Done: -950.679844233 Eh
Zero-point correction 0.203190 Eh
Thermal correction to Energy 0.216887 Eh
Thermal correction to Enthalpy 0.217831 Eh
Thermal correction to Gibbs Free Energy 0.160982 Eh
Sum of electronic and zero-point Energies -950.476654 Eh
Sum of electronic and thermal Energies -950.462957 Eh
Sum of electronic and thermal Enthalpies -950.462013 Eh
Sum of electronic and thermal Free Energies -950.518863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7545 1.3921 -0.0251 1.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1359 -104.4409 -108.5922 1.1378 -3.7558 -4.0020

Report data Creative Commons License
This HTML file Creative Commons License