GENERAL INFO

Title: 000084473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 8 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: -1934.35203919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7200 3.6197 -0.4252 4.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6644 -155.0255 -157.1985 -31.7469 -14.4125 -3.9260

JOB |

Energies

Energy Value Units
SCF Done: -1934.35201915 Eh
Zero-point correction 0.195800 Eh
Thermal correction to Energy 0.217971 Eh
Thermal correction to Enthalpy 0.218916 Eh
Thermal correction to Gibbs Free Energy 0.143793 Eh
Sum of electronic and zero-point Energies -1934.156219 Eh
Sum of electronic and thermal Energies -1934.134048 Eh
Sum of electronic and thermal Enthalpies -1934.133104 Eh
Sum of electronic and thermal Free Energies -1934.208227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8500 3.5652 0.3290 4.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4523 -152.1527 -157.7650 30.0512 -15.5958 3.7744

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