GENERAL INFO

Title: 000292688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2S2
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: -1465.40574259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3510 -2.1350 -0.1333 4.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1822 -118.6341 -110.8916 -23.2404 -2.2192 1.5752

JOB |

Energies

Energy Value Units
SCF Done: -1465.40577393 Eh
Zero-point correction 0.227075 Eh
Thermal correction to Energy 0.244255 Eh
Thermal correction to Enthalpy 0.245199 Eh
Thermal correction to Gibbs Free Energy 0.179064 Eh
Sum of electronic and zero-point Energies -1465.178699 Eh
Sum of electronic and thermal Energies -1465.161519 Eh
Sum of electronic and thermal Enthalpies -1465.160574 Eh
Sum of electronic and thermal Free Energies -1465.226709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5689 1.6229 -0.0178 4.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1609 -112.6140 -111.3221 -21.7766 -0.8482 -1.8722

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