GENERAL INFO

Title: 000291824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2S2
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: -1293.04697973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5008 -0.5095 4.7705 5.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1843 -86.1541 -107.5690 2.5115 -16.7483 0.0855

JOB |

Energies

Energy Value Units
SCF Done: -1293.04682420 Eh
Zero-point correction 0.202874 Eh
Thermal correction to Energy 0.216322 Eh
Thermal correction to Enthalpy 0.217266 Eh
Thermal correction to Gibbs Free Energy 0.161107 Eh
Sum of electronic and zero-point Energies -1292.843950 Eh
Sum of electronic and thermal Energies -1292.830502 Eh
Sum of electronic and thermal Enthalpies -1292.829558 Eh
Sum of electronic and thermal Free Energies -1292.885717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0847 -0.6081 4.2687 5.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5464 -86.7764 -99.2854 3.6513 -12.5490 -0.0391

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