GENERAL INFO

Title: 000090001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -1024.67938388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5615 3.3300 -1.5512 4.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0822 -113.4148 -119.8096 5.0024 -11.6063 1.7369

JOB |

Energies

Energy Value Units
SCF Done: -1024.67936119 Eh
Zero-point correction 0.186016 Eh
Thermal correction to Energy 0.200088 Eh
Thermal correction to Enthalpy 0.201032 Eh
Thermal correction to Gibbs Free Energy 0.142448 Eh
Sum of electronic and zero-point Energies -1024.493345 Eh
Sum of electronic and thermal Energies -1024.479273 Eh
Sum of electronic and thermal Enthalpies -1024.478329 Eh
Sum of electronic and thermal Free Energies -1024.536913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0141 3.0950 1.1812 4.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3686 -112.4725 -117.0999 -3.3485 -10.9722 0.3735

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