GENERAL INFO

Title: 000293002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4O10S
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: -2063.42228983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0409 -0.7702 -0.0362 0.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5738 -217.2138 -221.5889 0.1417 1.8774 0.3882

JOB |

Energies

Energy Value Units
SCF Done: -2063.42231616 Eh
Zero-point correction 0.352132 Eh
Thermal correction to Energy 0.386691 Eh
Thermal correction to Enthalpy 0.387635 Eh
Thermal correction to Gibbs Free Energy 0.283555 Eh
Sum of electronic and zero-point Energies -2063.070184 Eh
Sum of electronic and thermal Energies -2063.035625 Eh
Sum of electronic and thermal Enthalpies -2063.034681 Eh
Sum of electronic and thermal Free Energies -2063.138761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 -0.0283 -0.7711 0.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5897 -221.6349 -217.0382 -1.8475 0.1279 -0.1430

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