GENERAL INFO

Title: 000288462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrNO2S
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: -1077.69270386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0551 1.8439 1.1322 5.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5170 -114.5517 -109.9162 -9.9584 -6.9047 -4.0325

JOB |

Energies

Energy Value Units
SCF Done: -1077.69267240 Eh
Zero-point correction 0.169867 Eh
Thermal correction to Energy 0.184115 Eh
Thermal correction to Enthalpy 0.185059 Eh
Thermal correction to Gibbs Free Energy 0.125440 Eh
Sum of electronic and zero-point Energies -1077.522806 Eh
Sum of electronic and thermal Energies -1077.508558 Eh
Sum of electronic and thermal Enthalpies -1077.507614 Eh
Sum of electronic and thermal Free Energies -1077.567233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5942 3.0227 -0.0015 5.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9583 -121.2931 -107.5433 -19.0534 0.0459 -0.0110

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