GENERAL INFO

Title: 000257645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O8S4
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: -2763.46248739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2859 -4.3757 -2.0363 7.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0267 -194.3796 -195.2365 9.2146 2.9709 -14.3522

JOB |

Energies

Energy Value Units
SCF Done: -2763.46250188 Eh
Zero-point correction 0.195801 Eh
Thermal correction to Energy 0.222732 Eh
Thermal correction to Enthalpy 0.223677 Eh
Thermal correction to Gibbs Free Energy 0.133209 Eh
Sum of electronic and zero-point Energies -2763.266701 Eh
Sum of electronic and thermal Energies -2763.239769 Eh
Sum of electronic and thermal Enthalpies -2763.238825 Eh
Sum of electronic and thermal Free Energies -2763.329293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9373 -1.5186 3.6966 7.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8315 -198.0191 -188.0312 12.0193 -10.6756 13.0142

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