GENERAL INFO

Title: 000036986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1710.65042876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 -4.1397 -4.5800 6.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1583 -132.2778 -135.8343 -2.4377 1.0981 -17.9055

JOB |

Energies

Energy Value Units
SCF Done: -1710.65043546 Eh
Zero-point correction 0.223389 Eh
Thermal correction to Energy 0.244547 Eh
Thermal correction to Enthalpy 0.245491 Eh
Thermal correction to Gibbs Free Energy 0.164783 Eh
Sum of electronic and zero-point Energies -1710.427047 Eh
Sum of electronic and thermal Energies -1710.405889 Eh
Sum of electronic and thermal Enthalpies -1710.404945 Eh
Sum of electronic and thermal Free Energies -1710.485652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3033 4.2473 4.4823 6.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9010 -131.1653 -134.4150 -0.5391 -3.6464 -16.1725

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