GENERAL INFO

Title: 000218153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O3S2
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: -1483.85405649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6751 1.4802 0.3756 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3415 -112.4732 -117.9548 -3.0472 5.8227 -1.9966

JOB |

Energies

Energy Value Units
SCF Done: -1483.85396307 Eh
Zero-point correction 0.271113 Eh
Thermal correction to Energy 0.289719 Eh
Thermal correction to Enthalpy 0.290663 Eh
Thermal correction to Gibbs Free Energy 0.222092 Eh
Sum of electronic and zero-point Energies -1483.582850 Eh
Sum of electronic and thermal Energies -1483.564244 Eh
Sum of electronic and thermal Enthalpies -1483.563300 Eh
Sum of electronic and thermal Free Energies -1483.631871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6057 -1.5529 0.3871 2.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4687 -114.3571 -114.4664 1.1194 -7.0363 -3.4891

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