GENERAL INFO

Title: 000150109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Br 1 N 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: -812.591592042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2994 -1.0805 1.4735 4.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0146 -73.9225 -79.6802 -1.7538 6.3663 -5.0147

JOB |

Energies

Energy Value Units
SCF Done: -812.591608930 Eh
Zero-point correction 0.152207 Eh
Thermal correction to Energy 0.164929 Eh
Thermal correction to Enthalpy 0.165873 Eh
Thermal correction to Gibbs Free Energy 0.109861 Eh
Sum of electronic and zero-point Energies -812.439402 Eh
Sum of electronic and thermal Energies -812.426680 Eh
Sum of electronic and thermal Enthalpies -812.425736 Eh
Sum of electronic and thermal Free Energies -812.481748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5863 0.8667 0.1994 4.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1162 -72.9919 -78.4475 3.7528 -2.0376 5.5628

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