GENERAL INFO

Title: 000250997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O6S2
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: -2006.57970569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0889 3.1732 2.1529 6.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9146 -175.1048 -162.3742 -5.8378 0.2902 -3.0396

JOB |

Energies

Energy Value Units
SCF Done: -2006.57966294 Eh
Zero-point correction 0.279053 Eh
Thermal correction to Energy 0.304681 Eh
Thermal correction to Enthalpy 0.305625 Eh
Thermal correction to Gibbs Free Energy 0.220990 Eh
Sum of electronic and zero-point Energies -2006.300610 Eh
Sum of electronic and thermal Energies -2006.274982 Eh
Sum of electronic and thermal Enthalpies -2006.274038 Eh
Sum of electronic and thermal Free Energies -2006.358673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3838 -2.5094 2.3053 6.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1849 -174.9604 -164.4901 -4.9807 1.5416 6.1903

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