GENERAL INFO

Title: 000086464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 1 O 4 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: -1176.19084929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6100 -4.2753 1.9992 4.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6984 -133.1686 -120.5943 -1.3850 1.8273 -4.5231

JOB |

Energies

Energy Value Units
SCF Done: -1176.19079574 Eh
Zero-point correction 0.225448 Eh
Thermal correction to Energy 0.244685 Eh
Thermal correction to Enthalpy 0.245629 Eh
Thermal correction to Gibbs Free Energy 0.175072 Eh
Sum of electronic and zero-point Energies -1175.965347 Eh
Sum of electronic and thermal Energies -1175.946111 Eh
Sum of electronic and thermal Enthalpies -1175.945167 Eh
Sum of electronic and thermal Free Energies -1176.015724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9479 4.5330 1.0989 4.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0502 -129.6134 -123.5877 -8.7771 0.4011 5.7354

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