GENERAL INFO

Title: 000009083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 6 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: -1365.44395896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7315 -1.3416 -3.5618 6.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6392 -75.4913 -89.7143 -7.9548 3.0701 3.3736

JOB |

Energies

Energy Value Units
SCF Done: -1365.44406650 Eh
Zero-point correction 0.122791 Eh
Thermal correction to Energy 0.137422 Eh
Thermal correction to Enthalpy 0.138366 Eh
Thermal correction to Gibbs Free Energy 0.080849 Eh
Sum of electronic and zero-point Energies -1365.321275 Eh
Sum of electronic and thermal Energies -1365.306645 Eh
Sum of electronic and thermal Enthalpies -1365.305701 Eh
Sum of electronic and thermal Free Energies -1365.363218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7726 -0.7102 -3.6869 6.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9262 -75.5900 -88.4758 -8.2227 3.2442 4.6663

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