GENERAL INFO

Title: 000210685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2S4
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: -2317.87128256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 -0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1552 -175.3106 -144.7032 -24.4061 -5.5191 5.1289

JOB |

Energies

Energy Value Units
SCF Done: -2317.87125070 Eh
Zero-point correction 0.269891 Eh
Thermal correction to Energy 0.291510 Eh
Thermal correction to Enthalpy 0.292454 Eh
Thermal correction to Gibbs Free Energy 0.211663 Eh
Sum of electronic and zero-point Energies -2317.601359 Eh
Sum of electronic and thermal Energies -2317.579741 Eh
Sum of electronic and thermal Enthalpies -2317.578797 Eh
Sum of electronic and thermal Free Energies -2317.659587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4482 -171.8917 -144.8299 27.0904 5.1655 4.8505

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