GENERAL INFO

Title: 000211683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrN2S2
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: -1384.32799779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1270 -2.6170 5.4118 6.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2275 -129.2303 -131.8225 8.6239 -4.1339 12.4323

JOB |

Energies

Energy Value Units
SCF Done: -1384.32797817 Eh
Zero-point correction 0.247258 Eh
Thermal correction to Energy 0.265383 Eh
Thermal correction to Enthalpy 0.266327 Eh
Thermal correction to Gibbs Free Energy 0.198362 Eh
Sum of electronic and zero-point Energies -1384.080720 Eh
Sum of electronic and thermal Energies -1384.062595 Eh
Sum of electronic and thermal Enthalpies -1384.061651 Eh
Sum of electronic and thermal Free Energies -1384.129617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1354 -6.2274 0.7728 6.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5694 -136.0800 -116.3702 15.0943 3.2680 -2.2224

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