GENERAL INFO

Title: 000285194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178250
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: -1673.12789806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4748 7.3581 -3.9863 9.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9637 -139.3504 -140.1592 7.9341 5.2093 -0.5106

JOB |

Energies

Energy Value Units
SCF Done: -1673.12787651 Eh
Zero-point correction 0.289457 Eh
Thermal correction to Energy 0.312812 Eh
Thermal correction to Enthalpy 0.313756 Eh
Thermal correction to Gibbs Free Energy 0.230896 Eh
Sum of electronic and zero-point Energies -1672.838420 Eh
Sum of electronic and thermal Energies -1672.815065 Eh
Sum of electronic and thermal Enthalpies -1672.814120 Eh
Sum of electronic and thermal Free Energies -1672.896981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5145 -8.3406 -0.3389 9.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1004 -140.9753 -139.1368 -6.8269 -13.9141 -2.1117

Report data Creative Commons License
This HTML file Creative Commons License