GENERAL INFO

Title: 000233546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrN2OS2
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: -1340.52136068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1487 1.6925 -1.0107 3.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9041 -123.6108 -101.0660 -9.0878 -4.7371 6.5126

JOB |

Energies

Energy Value Units
SCF Done: -1340.52132797 Eh
Zero-point correction 0.144971 Eh
Thermal correction to Energy 0.159403 Eh
Thermal correction to Enthalpy 0.160347 Eh
Thermal correction to Gibbs Free Energy 0.099713 Eh
Sum of electronic and zero-point Energies -1340.376357 Eh
Sum of electronic and thermal Energies -1340.361925 Eh
Sum of electronic and thermal Enthalpies -1340.360981 Eh
Sum of electronic and thermal Free Energies -1340.421615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1824 -1.8958 0.2817 3.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7349 -124.5008 -98.4060 9.2215 5.5538 -0.8626

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