GENERAL INFO

Title: 000257187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O4S2
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: -1673.40360668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4066 -0.7673 -0.1533 0.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3425 -139.1787 -140.4456 -2.7624 -4.8052 -0.4477

JOB |

Energies

Energy Value Units
SCF Done: -1673.40363739 Eh
Zero-point correction 0.292265 Eh
Thermal correction to Energy 0.314948 Eh
Thermal correction to Enthalpy 0.315892 Eh
Thermal correction to Gibbs Free Energy 0.236406 Eh
Sum of electronic and zero-point Energies -1673.111373 Eh
Sum of electronic and thermal Energies -1673.088690 Eh
Sum of electronic and thermal Enthalpies -1673.087746 Eh
Sum of electronic and thermal Free Energies -1673.167231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3535 0.7891 -0.1721 0.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3483 -138.7606 -141.6377 -2.8415 4.6509 0.1404

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