GENERAL INFO

Title: 000043225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 S 4
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: -1983.24628637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0034 0.0027 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8340 -116.7012 -121.6669 13.0444 4.4700 7.3521

JOB |

Energies

Energy Value Units
SCF Done: -1983.24632865 Eh
Zero-point correction 0.260776 Eh
Thermal correction to Energy 0.277717 Eh
Thermal correction to Enthalpy 0.278661 Eh
Thermal correction to Gibbs Free Energy 0.214904 Eh
Sum of electronic and zero-point Energies -1982.985553 Eh
Sum of electronic and thermal Energies -1982.968611 Eh
Sum of electronic and thermal Enthalpies -1982.967667 Eh
Sum of electronic and thermal Free Energies -1983.031425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0041 -0.0014 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1692 -121.6293 -115.4037 -10.8916 9.1836 -7.8042

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