GENERAL INFO

Title: 000009354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6114
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: -1252.35543032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3304 0.0360 2.9657 3.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0948 -77.5341 -72.2763 3.8216 5.2935 -0.8288

JOB |

Energies

Energy Value Units
SCF Done: -1252.35544453 Eh
Zero-point correction 0.099185 Eh
Thermal correction to Energy 0.110538 Eh
Thermal correction to Enthalpy 0.111482 Eh
Thermal correction to Gibbs Free Energy 0.060947 Eh
Sum of electronic and zero-point Energies -1252.256260 Eh
Sum of electronic and thermal Energies -1252.244907 Eh
Sum of electronic and thermal Enthalpies -1252.243963 Eh
Sum of electronic and thermal Free Energies -1252.294498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7809 -1.6538 -2.1590 3.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0671 -74.3314 -72.4553 -6.4978 -1.7005 3.7803

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