GENERAL INFO

Title: 000143031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Br 3 S 2
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: -1064.96626486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9095 -1.3294 0.0000 1.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7079 -101.5952 -108.7079 1.8899 -0.0005 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1064.96629679 Eh
Zero-point correction 0.048882 Eh
Thermal correction to Energy 0.060110 Eh
Thermal correction to Enthalpy 0.061054 Eh
Thermal correction to Gibbs Free Energy 0.008037 Eh
Sum of electronic and zero-point Energies -1064.917415 Eh
Sum of electronic and thermal Energies -1064.906187 Eh
Sum of electronic and thermal Enthalpies -1064.905243 Eh
Sum of electronic and thermal Free Energies -1064.958260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6208 1.4864 0.0000 1.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2902 -98.6894 -108.7071 3.5532 0.0006 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License