GENERAL INFO

Title: 000134197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 9 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: -1972.63776871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9009 -2.2217 3.1368 3.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5966 -159.1112 -157.4086 -37.8339 15.9983 -11.3425

JOB |

Energies

Energy Value Units
SCF Done: -1972.63773572 Eh
Zero-point correction 0.213635 Eh
Thermal correction to Energy 0.237553 Eh
Thermal correction to Enthalpy 0.238497 Eh
Thermal correction to Gibbs Free Energy 0.157085 Eh
Sum of electronic and zero-point Energies -1972.424101 Eh
Sum of electronic and thermal Energies -1972.400183 Eh
Sum of electronic and thermal Enthalpies -1972.399239 Eh
Sum of electronic and thermal Free Energies -1972.480651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1503 -3.1598 -2.0687 3.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3063 -146.5838 -164.1908 40.9422 1.7488 11.8278

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