GENERAL INFO

Title: 000214842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2S2
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: -1466.59252545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9263 -0.5698 0.0761 2.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8736 -133.6864 -113.8110 4.5599 -0.3578 1.0165

JOB |

Energies

Energy Value Units
SCF Done: -1466.59253065 Eh
Zero-point correction 0.252182 Eh
Thermal correction to Energy 0.268343 Eh
Thermal correction to Enthalpy 0.269287 Eh
Thermal correction to Gibbs Free Energy 0.207291 Eh
Sum of electronic and zero-point Energies -1466.340349 Eh
Sum of electronic and thermal Energies -1466.324188 Eh
Sum of electronic and thermal Enthalpies -1466.323243 Eh
Sum of electronic and thermal Free Energies -1466.385240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9296 -0.5524 0.0779 2.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7601 -133.7681 -113.8255 3.9490 -0.3439 1.1561

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