GENERAL INFO

Title: 000280732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NS2
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: -1353.14009711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5426 -3.2745 -0.0002 4.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9417 -101.4857 -116.4308 1.5422 0.0002 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1353.14011494 Eh
Zero-point correction 0.226517 Eh
Thermal correction to Energy 0.240467 Eh
Thermal correction to Enthalpy 0.241411 Eh
Thermal correction to Gibbs Free Energy 0.184342 Eh
Sum of electronic and zero-point Energies -1352.913598 Eh
Sum of electronic and thermal Energies -1352.899648 Eh
Sum of electronic and thermal Enthalpies -1352.898704 Eh
Sum of electronic and thermal Free Energies -1352.955773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4826 -3.3383 -0.0002 4.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0044 -101.6021 -116.4306 2.8943 0.0002 0.0008

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