GENERAL INFO

Title: 000219350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O4S4
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: -2575.97990134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3613 3.0053 -1.7758 8.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8082 -164.7440 -162.9441 36.8563 -22.8850 9.9579

JOB |

Energies

Energy Value Units
SCF Done: -2575.97987249 Eh
Zero-point correction 0.259313 Eh
Thermal correction to Energy 0.285654 Eh
Thermal correction to Enthalpy 0.286598 Eh
Thermal correction to Gibbs Free Energy 0.200985 Eh
Sum of electronic and zero-point Energies -2575.720560 Eh
Sum of electronic and thermal Energies -2575.694219 Eh
Sum of electronic and thermal Enthalpies -2575.693274 Eh
Sum of electronic and thermal Free Energies -2575.778887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4030 2.8666 -1.8294 8.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7235 -158.6045 -171.4298 29.2159 -32.2696 10.5928

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