GENERAL INFO

Title: 000257199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6BrN3O2S
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: -957.649976505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9214 -1.2234 0.3657 2.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3240 -98.8008 -93.3941 -16.1105 1.4285 2.4991

JOB |

Energies

Energy Value Units
SCF Done: -957.649958869 Eh
Zero-point correction 0.124536 Eh
Thermal correction to Energy 0.137619 Eh
Thermal correction to Enthalpy 0.138563 Eh
Thermal correction to Gibbs Free Energy 0.081664 Eh
Sum of electronic and zero-point Energies -957.525423 Eh
Sum of electronic and thermal Energies -957.512340 Eh
Sum of electronic and thermal Enthalpies -957.511396 Eh
Sum of electronic and thermal Free Energies -957.568295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6480 1.6152 -0.0243 2.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7576 -103.4658 -92.8680 -12.4645 -0.0035 -0.0161

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