GENERAL INFO

Title: 000240612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149513
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: -1450.68390894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6946 1.2932 5.5832 6.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8241 -108.4531 -111.7866 -10.8285 7.5018 4.5520

JOB |

Energies

Energy Value Units
SCF Done: -1450.68392797 Eh
Zero-point correction 0.281984 Eh
Thermal correction to Energy 0.303303 Eh
Thermal correction to Enthalpy 0.304247 Eh
Thermal correction to Gibbs Free Energy 0.230074 Eh
Sum of electronic and zero-point Energies -1450.401944 Eh
Sum of electronic and thermal Energies -1450.380625 Eh
Sum of electronic and thermal Enthalpies -1450.379681 Eh
Sum of electronic and thermal Free Energies -1450.453854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1734 4.2835 -5.3025 6.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2186 -110.2355 -115.8546 -5.8724 1.6388 -10.1690

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