GENERAL INFO

Title: 000214843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O4S2
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: -1670.95331259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2633 2.5343 -1.8631 4.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0598 -147.6022 -129.8084 21.0756 4.2809 9.5997

JOB |

Energies

Energy Value Units
SCF Done: -1670.95325494 Eh
Zero-point correction 0.254421 Eh
Thermal correction to Energy 0.273369 Eh
Thermal correction to Enthalpy 0.274314 Eh
Thermal correction to Gibbs Free Energy 0.204546 Eh
Sum of electronic and zero-point Energies -1670.698834 Eh
Sum of electronic and thermal Energies -1670.679886 Eh
Sum of electronic and thermal Enthalpies -1670.678941 Eh
Sum of electronic and thermal Free Energies -1670.748709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2421 -2.7859 -1.5065 4.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5584 -148.2076 -127.6138 20.8796 -7.2283 -7.8244

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