GENERAL INFO

Title: 000284085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NOS2
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: -1580.52051954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4206 1.3105 -0.6341 3.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2629 -141.3213 -139.0994 4.3513 -1.8928 6.4529

JOB |

Energies

Energy Value Units
SCF Done: -1580.52061742 Eh
Zero-point correction 0.250932 Eh
Thermal correction to Energy 0.268894 Eh
Thermal correction to Enthalpy 0.269838 Eh
Thermal correction to Gibbs Free Energy 0.202589 Eh
Sum of electronic and zero-point Energies -1580.269685 Eh
Sum of electronic and thermal Energies -1580.251724 Eh
Sum of electronic and thermal Enthalpies -1580.250780 Eh
Sum of electronic and thermal Free Energies -1580.318029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4690 -1.3132 0.2622 3.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8952 -143.0016 -136.1826 -5.0704 1.2165 4.9408

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