GENERAL INFO

Title: 000079335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 O 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: -717.797332223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7130 -4.2095 0.0004 4.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2194 -68.4591 -70.6609 7.1224 -0.0008 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -717.797393373 Eh
Zero-point correction 0.091849 Eh
Thermal correction to Energy 0.101166 Eh
Thermal correction to Enthalpy 0.102110 Eh
Thermal correction to Gibbs Free Energy 0.055557 Eh
Sum of electronic and zero-point Energies -717.705545 Eh
Sum of electronic and thermal Energies -717.696228 Eh
Sum of electronic and thermal Enthalpies -717.695284 Eh
Sum of electronic and thermal Free Energies -717.741836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3511 4.2552 0.0004 4.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7556 -68.2335 -70.6607 11.3540 0.0013 0.0006

Report data Creative Commons License
This HTML file Creative Commons License