GENERAL INFO

Title: 000273408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170586
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: -1580.49191708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6417 4.0566 1.8307 4.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5103 -141.3994 -136.5268 5.1346 2.0950 -3.6752

JOB |

Energies

Energy Value Units
SCF Done: -1580.49195764 Eh
Zero-point correction 0.250724 Eh
Thermal correction to Energy 0.268522 Eh
Thermal correction to Enthalpy 0.269467 Eh
Thermal correction to Gibbs Free Energy 0.202238 Eh
Sum of electronic and zero-point Energies -1580.241234 Eh
Sum of electronic and thermal Energies -1580.223435 Eh
Sum of electronic and thermal Enthalpies -1580.222491 Eh
Sum of electronic and thermal Free Energies -1580.289720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6901 -4.4432 -0.0142 4.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8300 -139.9013 -134.6001 6.3319 -0.0525 -0.0243

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