GENERAL INFO

Title: 000010404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2 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: -1976.49286081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0045 -3.2788 -4.2830 5.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1424 -107.8972 -104.2513 4.7861 -3.0224 3.9710

JOB |

Energies

Energy Value Units
SCF Done: -1976.49283447 Eh
Zero-point correction 0.153399 Eh
Thermal correction to Energy 0.169736 Eh
Thermal correction to Enthalpy 0.170681 Eh
Thermal correction to Gibbs Free Energy 0.106229 Eh
Sum of electronic and zero-point Energies -1976.339435 Eh
Sum of electronic and thermal Energies -1976.323098 Eh
Sum of electronic and thermal Enthalpies -1976.322154 Eh
Sum of electronic and thermal Free Energies -1976.386606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3991 2.0302 -3.7986 5.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0409 -97.3778 -105.2012 8.9366 6.3438 -3.2186

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