GENERAL INFO

Title: 000289329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6BrClO2S
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: -1139.23137941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5574 2.9105 -0.0232 4.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3397 -73.3608 -76.2252 1.6350 0.0610 -0.0339

JOB |

Energies

Energy Value Units
SCF Done: -1139.23138212 Eh
Zero-point correction 0.091642 Eh
Thermal correction to Energy 0.102532 Eh
Thermal correction to Enthalpy 0.103476 Eh
Thermal correction to Gibbs Free Energy 0.050533 Eh
Sum of electronic and zero-point Energies -1139.139740 Eh
Sum of electronic and thermal Energies -1139.128850 Eh
Sum of electronic and thermal Enthalpies -1139.127906 Eh
Sum of electronic and thermal Free Energies -1139.180849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2543 -3.2461 0.0261 4.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7712 -73.7609 -76.2248 2.3720 0.0037 -0.0225

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