GENERAL INFO

Title: 000275679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NS2
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: -1277.03059531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3863 -6.4259 -0.4546 6.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9917 -105.6949 -93.5117 -12.3328 -1.0796 -3.2853

JOB |

Energies

Energy Value Units
SCF Done: -1277.03055735 Eh
Zero-point correction 0.215488 Eh
Thermal correction to Energy 0.228684 Eh
Thermal correction to Enthalpy 0.229628 Eh
Thermal correction to Gibbs Free Energy 0.173124 Eh
Sum of electronic and zero-point Energies -1276.815069 Eh
Sum of electronic and thermal Energies -1276.801873 Eh
Sum of electronic and thermal Enthalpies -1276.800929 Eh
Sum of electronic and thermal Free Energies -1276.857433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3192 -6.1039 -0.8849 6.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6820 -101.1349 -92.2549 9.9449 0.8093 1.9747

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