GENERAL INFO

Title: 000187939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 1 N 3 S 2
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: -1437.23997648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2007 -0.5766 -1.0391 6.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7754 -146.4017 -127.1218 2.8061 9.4223 -2.9699

JOB |

Energies

Energy Value Units
SCF Done: -1437.23999080 Eh
Zero-point correction 0.222991 Eh
Thermal correction to Energy 0.239381 Eh
Thermal correction to Enthalpy 0.240325 Eh
Thermal correction to Gibbs Free Energy 0.176723 Eh
Sum of electronic and zero-point Energies -1437.017000 Eh
Sum of electronic and thermal Energies -1437.000610 Eh
Sum of electronic and thermal Enthalpies -1436.999666 Eh
Sum of electronic and thermal Free Energies -1437.063268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3094 -0.2016 0.0836 6.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6211 -139.2236 -128.9403 -13.1504 -5.9357 9.6490

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