GENERAL INFO

Title: 000089970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 1 O 2 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: -1023.52170446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0909 -5.5534 0.0162 5.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6385 -126.0124 -100.5884 10.9163 -0.0454 0.0467

JOB |

Energies

Energy Value Units
SCF Done: -1023.52155049 Eh
Zero-point correction 0.174844 Eh
Thermal correction to Energy 0.189601 Eh
Thermal correction to Enthalpy 0.190545 Eh
Thermal correction to Gibbs Free Energy 0.130090 Eh
Sum of electronic and zero-point Energies -1023.346707 Eh
Sum of electronic and thermal Energies -1023.331949 Eh
Sum of electronic and thermal Enthalpies -1023.331005 Eh
Sum of electronic and thermal Free Energies -1023.391460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1157 -5.6590 0.0007 5.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8953 -121.8858 -100.5891 -19.9716 -0.0147 0.0064

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