GENERAL INFO

Title: 000257488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO2S2
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: -1500.85553569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3723 6.3056 0.0006 6.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1681 -125.5189 -120.9112 -14.6345 0.0314 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1500.85553541 Eh
Zero-point correction 0.185807 Eh
Thermal correction to Energy 0.200722 Eh
Thermal correction to Enthalpy 0.201667 Eh
Thermal correction to Gibbs Free Energy 0.142390 Eh
Sum of electronic and zero-point Energies -1500.669729 Eh
Sum of electronic and thermal Energies -1500.654813 Eh
Sum of electronic and thermal Enthalpies -1500.653869 Eh
Sum of electronic and thermal Free Energies -1500.713146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2771 6.3405 -0.0004 6.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7572 -122.2740 -120.9112 -13.4657 0.0012 0.0016

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