GENERAL INFO

Title: 000292666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NOS2
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: -1505.61591532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1018 -0.8559 0.1151 5.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0979 -122.1558 -125.0852 -9.4774 6.6094 -4.7817

JOB |

Energies

Energy Value Units
SCF Done: -1505.61593463 Eh
Zero-point correction 0.263928 Eh
Thermal correction to Energy 0.281521 Eh
Thermal correction to Enthalpy 0.282465 Eh
Thermal correction to Gibbs Free Energy 0.216896 Eh
Sum of electronic and zero-point Energies -1505.352007 Eh
Sum of electronic and thermal Energies -1505.334413 Eh
Sum of electronic and thermal Enthalpies -1505.333469 Eh
Sum of electronic and thermal Free Energies -1505.399038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1147 0.6955 0.3540 5.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2516 -118.0810 -128.6580 10.2870 -0.0408 -0.9109

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