GENERAL INFO

Title: 000285193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178210
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: -1673.11230997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3834 3.6822 5.0436 6.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0640 -130.5523 -129.7601 -33.5300 29.5322 -0.3087

JOB |

Energies

Energy Value Units
SCF Done: -1673.11228294 Eh
Zero-point correction 0.288691 Eh
Thermal correction to Energy 0.310795 Eh
Thermal correction to Enthalpy 0.311739 Eh
Thermal correction to Gibbs Free Energy 0.234478 Eh
Sum of electronic and zero-point Energies -1672.823592 Eh
Sum of electronic and thermal Energies -1672.801488 Eh
Sum of electronic and thermal Enthalpies -1672.800544 Eh
Sum of electronic and thermal Free Energies -1672.877805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8666 2.8175 5.4301 6.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2735 -126.3813 -134.0577 -36.8692 23.9449 -0.0664

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