GENERAL INFO

Title: 000240614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O4S4
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: -2246.62093215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 6.0767 0.0081 6.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6735 -143.3487 -148.0023 -0.0110 19.8711 -0.0330

JOB |

Energies

Energy Value Units
SCF Done: -2246.62093906 Eh
Zero-point correction 0.283634 Eh
Thermal correction to Energy 0.308006 Eh
Thermal correction to Enthalpy 0.308950 Eh
Thermal correction to Gibbs Free Energy 0.223301 Eh
Sum of electronic and zero-point Energies -2246.337305 Eh
Sum of electronic and thermal Energies -2246.312933 Eh
Sum of electronic and thermal Enthalpies -2246.311989 Eh
Sum of electronic and thermal Free Energies -2246.397638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 -0.0307 -6.0766 6.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9524 -147.7230 -148.0324 20.2063 -0.0740 -0.0303

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