GENERAL INFO

Title: 000223980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N6O5S2
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: -2270.12287706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7265 -4.8282 2.6805 7.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7064 -212.8345 -193.3382 -16.6704 -55.9089 -8.5947

JOB |

Energies

Energy Value Units
SCF Done: -2270.12289988 Eh
Zero-point correction 0.338248 Eh
Thermal correction to Energy 0.368460 Eh
Thermal correction to Enthalpy 0.369404 Eh
Thermal correction to Gibbs Free Energy 0.273205 Eh
Sum of electronic and zero-point Energies -2269.784652 Eh
Sum of electronic and thermal Energies -2269.754440 Eh
Sum of electronic and thermal Enthalpies -2269.753496 Eh
Sum of electronic and thermal Free Energies -2269.849694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4012 -3.4600 -4.6360 7.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5919 -188.4683 -213.7415 52.8669 -23.1343 11.0486

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