GENERAL INFO

Title: 000194475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O4S2
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: -1594.79438084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6544 4.4075 -2.8797 7.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4492 -122.7883 -117.7074 -2.9572 7.6357 -3.3970

JOB |

Energies

Energy Value Units
SCF Done: -1594.79435093 Eh
Zero-point correction 0.236879 Eh
Thermal correction to Energy 0.257087 Eh
Thermal correction to Enthalpy 0.258031 Eh
Thermal correction to Gibbs Free Energy 0.186338 Eh
Sum of electronic and zero-point Energies -1594.557472 Eh
Sum of electronic and thermal Energies -1594.537264 Eh
Sum of electronic and thermal Enthalpies -1594.536320 Eh
Sum of electronic and thermal Free Energies -1594.608013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8760 -4.5571 2.1972 7.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2848 -120.8928 -117.9160 3.2545 -6.8336 -4.3626

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