GENERAL INFO

Title: 000152735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 7 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: -1479.79228998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 6.5823 3.5572 7.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4345 -96.7995 -102.7576 -0.0103 0.0124 0.9436

JOB |

Energies

Energy Value Units
SCF Done: -1479.79227416 Eh
Zero-point correction 0.153171 Eh
Thermal correction to Energy 0.168699 Eh
Thermal correction to Enthalpy 0.169643 Eh
Thermal correction to Gibbs Free Energy 0.108662 Eh
Sum of electronic and zero-point Energies -1479.639104 Eh
Sum of electronic and thermal Energies -1479.623575 Eh
Sum of electronic and thermal Enthalpies -1479.622631 Eh
Sum of electronic and thermal Free Energies -1479.683612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 7.2777 1.7349 7.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4322 -89.0256 -102.1874 -0.0052 0.0208 1.5976

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