GENERAL INFO

Title: 000068164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 4 S 2
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: -1252.36204467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0004 3.5487 3.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7496 -78.9538 -75.1697 -11.5818 -0.0004 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1252.36204189 Eh
Zero-point correction 0.103141 Eh
Thermal correction to Energy 0.115500 Eh
Thermal correction to Enthalpy 0.116444 Eh
Thermal correction to Gibbs Free Energy 0.059977 Eh
Sum of electronic and zero-point Energies -1252.258901 Eh
Sum of electronic and thermal Energies -1252.246542 Eh
Sum of electronic and thermal Enthalpies -1252.245597 Eh
Sum of electronic and thermal Free Energies -1252.302065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 3.5487 -0.0034 3.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9184 -73.5724 -78.7851 0.0094 11.7197 -0.0019

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