GENERAL INFO

Title: 000040989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 1 Cl 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: -1291.41788795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8560 -0.0511 -4.2021 5.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6554 -90.9699 -98.5558 0.1195 9.5453 -0.1548

JOB |

Energies

Energy Value Units
SCF Done: -1291.41788982 Eh
Zero-point correction 0.113385 Eh
Thermal correction to Energy 0.126243 Eh
Thermal correction to Enthalpy 0.127187 Eh
Thermal correction to Gibbs Free Energy 0.070162 Eh
Sum of electronic and zero-point Energies -1291.304505 Eh
Sum of electronic and thermal Energies -1291.291647 Eh
Sum of electronic and thermal Enthalpies -1291.290703 Eh
Sum of electronic and thermal Free Energies -1291.347728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8509 -0.1777 -4.2033 5.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2670 -90.9891 -99.9233 0.5175 12.1542 -0.4464

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