GENERAL INFO

Title: 000263930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5BrN2O2S
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: -864.291205614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5010 1.5067 -0.0002 3.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6126 -83.6005 -81.4320 -10.5531 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -864.291200027 Eh
Zero-point correction 0.101311 Eh
Thermal correction to Energy 0.112724 Eh
Thermal correction to Enthalpy 0.113668 Eh
Thermal correction to Gibbs Free Energy 0.062104 Eh
Sum of electronic and zero-point Energies -864.189889 Eh
Sum of electronic and thermal Energies -864.178476 Eh
Sum of electronic and thermal Enthalpies -864.177532 Eh
Sum of electronic and thermal Free Energies -864.229096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2615 -1.9730 -0.0002 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3579 -86.4347 -81.4318 -7.8425 -0.0001 -0.0006

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