GENERAL INFO

Title: 000176507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 3 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: -1292.52738008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7518 3.5689 1.3486 4.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5045 -85.2042 -88.6749 2.3902 -9.1160 -3.4444

JOB |

Energies

Energy Value Units
SCF Done: -1292.52734827 Eh
Zero-point correction 0.138361 Eh
Thermal correction to Energy 0.151763 Eh
Thermal correction to Enthalpy 0.152707 Eh
Thermal correction to Gibbs Free Energy 0.094776 Eh
Sum of electronic and zero-point Energies -1292.388987 Eh
Sum of electronic and thermal Energies -1292.375585 Eh
Sum of electronic and thermal Enthalpies -1292.374641 Eh
Sum of electronic and thermal Free Energies -1292.432572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9192 -1.0509 3.5357 4.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0878 -87.2722 -85.5604 10.8612 1.5467 3.4994

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