GENERAL INFO

Title: 000168635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 5 S 1
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: -1236.23185789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6061 0.9635 5.6959 6.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0062 -93.5159 -119.9460 -5.6925 1.8120 -9.4932

JOB |

Energies

Energy Value Units
SCF Done: -1236.23194491 Eh
Zero-point correction 0.194988 Eh
Thermal correction to Energy 0.212151 Eh
Thermal correction to Enthalpy 0.213095 Eh
Thermal correction to Gibbs Free Energy 0.150230 Eh
Sum of electronic and zero-point Energies -1236.036957 Eh
Sum of electronic and thermal Energies -1236.019794 Eh
Sum of electronic and thermal Enthalpies -1236.018849 Eh
Sum of electronic and thermal Free Energies -1236.081715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5631 1.3259 -5.6491 6.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6017 -91.5159 -119.3912 6.0340 0.7720 8.9498

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