GENERAL INFO

Title: 000290638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2S2
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: -1579.37679787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0527 5.8597 -0.0175 6.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3808 -138.4771 -133.9022 12.7506 0.0233 0.0291

JOB |

Energies

Energy Value Units
SCF Done: -1579.37680567 Eh
Zero-point correction 0.240438 Eh
Thermal correction to Energy 0.258682 Eh
Thermal correction to Enthalpy 0.259626 Eh
Thermal correction to Gibbs Free Energy 0.191679 Eh
Sum of electronic and zero-point Energies -1579.136368 Eh
Sum of electronic and thermal Energies -1579.118124 Eh
Sum of electronic and thermal Enthalpies -1579.117180 Eh
Sum of electronic and thermal Free Energies -1579.185127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7503 5.9568 0.0002 6.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2942 -136.2785 -133.9021 -9.3326 -0.0040 0.0000

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