GENERAL INFO

Title: 000122182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Br 1 N 1 O 3 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: -1230.17950395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5263 2.6112 0.4788 7.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8187 -133.8812 -134.3852 -2.7367 1.1225 -0.7272

JOB |

Energies

Energy Value Units
SCF Done: -1230.17949631 Eh
Zero-point correction 0.206892 Eh
Thermal correction to Energy 0.225479 Eh
Thermal correction to Enthalpy 0.226423 Eh
Thermal correction to Gibbs Free Energy 0.157916 Eh
Sum of electronic and zero-point Energies -1229.972605 Eh
Sum of electronic and thermal Energies -1229.954017 Eh
Sum of electronic and thermal Enthalpies -1229.953073 Eh
Sum of electronic and thermal Free Energies -1230.021580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7163 2.1274 0.0815 7.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9485 -131.4214 -134.3323 1.8417 0.2480 0.1948

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