GENERAL INFO

Title: 000133563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 O 8 S 2
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: -2135.96090318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5342 4.5538 -4.3054 11.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3408 -151.6928 -183.4568 -2.2722 -1.7855 -2.2828

JOB |

Energies

Energy Value Units
SCF Done: -2135.96087954 Eh
Zero-point correction 0.285711 Eh
Thermal correction to Energy 0.314788 Eh
Thermal correction to Enthalpy 0.315732 Eh
Thermal correction to Gibbs Free Energy 0.222489 Eh
Sum of electronic and zero-point Energies -2135.675168 Eh
Sum of electronic and thermal Energies -2135.646091 Eh
Sum of electronic and thermal Enthalpies -2135.645147 Eh
Sum of electronic and thermal Free Energies -2135.738390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8011 6.7793 -2.5991 11.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6053 -151.3781 -182.7797 1.3795 -2.2825 5.6698

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