GENERAL INFO

Title: 000242405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O4S2
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: -1332.92894065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6790 -89.0925 -103.5591 -41.9325 -0.3815 0.2162

JOB |

Energies

Energy Value Units
SCF Done: -1332.92894380 Eh
Zero-point correction 0.199404 Eh
Thermal correction to Energy 0.216489 Eh
Thermal correction to Enthalpy 0.217434 Eh
Thermal correction to Gibbs Free Energy 0.151129 Eh
Sum of electronic and zero-point Energies -1332.729540 Eh
Sum of electronic and thermal Energies -1332.712454 Eh
Sum of electronic and thermal Enthalpies -1332.711510 Eh
Sum of electronic and thermal Free Energies -1332.777815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3059 -90.4630 -103.5617 -41.9213 0.1233 -0.0163

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