GENERAL INFO

Title: 000258305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O4S2
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: -1520.79166922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0014 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9149 -114.2234 -119.4000 29.1004 -0.1561 -0.0347

JOB |

Energies

Energy Value Units
SCF Done: -1520.79157676 Eh
Zero-point correction 0.266635 Eh
Thermal correction to Energy 0.286834 Eh
Thermal correction to Enthalpy 0.287778 Eh
Thermal correction to Gibbs Free Energy 0.216253 Eh
Sum of electronic and zero-point Energies -1520.524942 Eh
Sum of electronic and thermal Energies -1520.504743 Eh
Sum of electronic and thermal Enthalpies -1520.503799 Eh
Sum of electronic and thermal Free Energies -1520.575323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0014 0.0000 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9835 -119.4009 -120.1595 -0.0928 -26.4012 0.0139

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