GENERAL INFO

Title: 000237348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O6S3
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: -2215.28799155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5585 -1.9724 -3.3021 3.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9301 -149.9539 -174.5538 -32.5639 1.6137 4.5999

JOB |

Energies

Energy Value Units
SCF Done: -2215.28802300 Eh
Zero-point correction 0.183671 Eh
Thermal correction to Energy 0.205289 Eh
Thermal correction to Enthalpy 0.206233 Eh
Thermal correction to Gibbs Free Energy 0.129949 Eh
Sum of electronic and zero-point Energies -2215.104352 Eh
Sum of electronic and thermal Energies -2215.082734 Eh
Sum of electronic and thermal Enthalpies -2215.081790 Eh
Sum of electronic and thermal Free Energies -2215.158074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3405 -1.8841 -3.3822 3.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0119 -156.2115 -174.5005 -34.4366 -0.1314 4.9691

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