GENERAL INFO

Title: 000194925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -1671.23008744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5554 3.2166 1.2252 3.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3279 -123.3375 -125.9531 -29.4702 -20.3406 -4.7757

JOB |

Energies

Energy Value Units
SCF Done: -1671.23007490 Eh
Zero-point correction 0.192895 Eh
Thermal correction to Energy 0.212735 Eh
Thermal correction to Enthalpy 0.213679 Eh
Thermal correction to Gibbs Free Energy 0.140271 Eh
Sum of electronic and zero-point Energies -1671.037180 Eh
Sum of electronic and thermal Energies -1671.017340 Eh
Sum of electronic and thermal Enthalpies -1671.016396 Eh
Sum of electronic and thermal Free Energies -1671.089804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6141 3.4083 -0.2072 3.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6477 -128.4806 -121.5502 -37.1120 -4.3721 -2.5388

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