GENERAL INFO

Title: 000231674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O6S
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: -1419.49769667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9683 3.3948 2.0923 9.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1045 -150.8268 -111.3112 10.4825 1.7326 2.5350

JOB |

Energies

Energy Value Units
SCF Done: -1419.49765833 Eh
Zero-point correction 0.188142 Eh
Thermal correction to Energy 0.206743 Eh
Thermal correction to Enthalpy 0.207687 Eh
Thermal correction to Gibbs Free Energy 0.139193 Eh
Sum of electronic and zero-point Energies -1419.309516 Eh
Sum of electronic and thermal Energies -1419.290915 Eh
Sum of electronic and thermal Enthalpies -1419.289971 Eh
Sum of electronic and thermal Free Energies -1419.358466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4150 -2.6023 -0.9596 9.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6721 -151.8228 -112.3142 -10.0132 -6.3754 -1.8483

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