GENERAL INFO

Title: 000240613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O4S2
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: -1450.68675213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 9.0664 -0.0169 9.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8453 -115.3394 -121.3838 -0.0011 -9.5541 0.0384

JOB |

Energies

Energy Value Units
SCF Done: -1450.68676433 Eh
Zero-point correction 0.278804 Eh
Thermal correction to Energy 0.299613 Eh
Thermal correction to Enthalpy 0.300558 Eh
Thermal correction to Gibbs Free Energy 0.230526 Eh
Sum of electronic and zero-point Energies -1450.407961 Eh
Sum of electronic and thermal Energies -1450.387151 Eh
Sum of electronic and thermal Enthalpies -1450.386207 Eh
Sum of electronic and thermal Free Energies -1450.456238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0172 9.0656 0.1272 9.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4939 -116.6827 -120.7339 0.1754 -10.9108 0.0878

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