GENERAL INFO

Title: 000297494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8BrNO2S
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: -773.136880184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6430 -3.0709 0.5969 3.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3793 -74.0127 -76.0539 -5.5157 1.7646 0.5944

JOB |

Energies

Energy Value Units
SCF Done: -773.136864975 Eh
Zero-point correction 0.119860 Eh
Thermal correction to Energy 0.131564 Eh
Thermal correction to Enthalpy 0.132508 Eh
Thermal correction to Gibbs Free Energy 0.080216 Eh
Sum of electronic and zero-point Energies -773.017005 Eh
Sum of electronic and thermal Energies -773.005301 Eh
Sum of electronic and thermal Enthalpies -773.004356 Eh
Sum of electronic and thermal Free Energies -773.056649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2253 -1.2405 -3.0739 3.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1882 -69.8571 -76.2318 -8.4037 -7.0851 1.9500

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