GENERAL INFO

Title: 000211682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrN2S2
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: -1345.07719455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8084 5.1093 -1.8406 5.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5825 -130.7388 -112.8556 11.5676 -1.1534 9.2940

JOB |

Energies

Energy Value Units
SCF Done: -1345.07721660 Eh
Zero-point correction 0.219419 Eh
Thermal correction to Energy 0.236172 Eh
Thermal correction to Enthalpy 0.237116 Eh
Thermal correction to Gibbs Free Energy 0.172251 Eh
Sum of electronic and zero-point Energies -1344.857798 Eh
Sum of electronic and thermal Energies -1344.841044 Eh
Sum of electronic and thermal Enthalpies -1344.840100 Eh
Sum of electronic and thermal Free Energies -1344.904965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0682 -5.4746 1.2845 5.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8328 -128.1735 -110.2887 -16.2099 1.1792 4.9023

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