GENERAL INFO

Title: 000084766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 4 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: -1161.05305119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0484 -0.0117 5.2587 5.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8979 -110.9233 -114.6341 -4.8971 0.0629 -0.0282

JOB |

Energies

Energy Value Units
SCF Done: -1161.05305283 Eh
Zero-point correction 0.192133 Eh
Thermal correction to Energy 0.206957 Eh
Thermal correction to Enthalpy 0.207901 Eh
Thermal correction to Gibbs Free Energy 0.148744 Eh
Sum of electronic and zero-point Energies -1160.860920 Eh
Sum of electronic and thermal Energies -1160.846096 Eh
Sum of electronic and thermal Enthalpies -1160.845152 Eh
Sum of electronic and thermal Free Energies -1160.904308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0466 0.2445 -5.2527 5.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4078 -107.4200 -112.5874 9.0448 0.3933 0.1945

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