GENERAL INFO

Title: 000225508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Br2N2O2S
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: -1146.87309338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6156 7.9843 -0.3422 9.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5910 -146.1148 -131.8715 -21.9416 -0.3563 7.0180

JOB |

Energies

Energy Value Units
SCF Done: -1146.87301302 Eh
Zero-point correction 0.196655 Eh
Thermal correction to Energy 0.215930 Eh
Thermal correction to Enthalpy 0.216875 Eh
Thermal correction to Gibbs Free Energy 0.144513 Eh
Sum of electronic and zero-point Energies -1146.676358 Eh
Sum of electronic and thermal Energies -1146.657083 Eh
Sum of electronic and thermal Enthalpies -1146.656138 Eh
Sum of electronic and thermal Free Energies -1146.728500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8215 6.8455 5.5091 9.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0113 -141.3406 -127.4071 -25.5465 -20.1345 -1.5722

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