GENERAL INFO

Title: 000233188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135611
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: -2270.11230224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0905 -3.9601 5.3113 8.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2688 -214.6288 -203.4393 -13.8004 -34.6278 -15.1652

JOB |

Energies

Energy Value Units
SCF Done: -2270.11232297 Eh
Zero-point correction 0.337578 Eh
Thermal correction to Energy 0.367946 Eh
Thermal correction to Enthalpy 0.368890 Eh
Thermal correction to Gibbs Free Energy 0.272389 Eh
Sum of electronic and zero-point Energies -2269.774745 Eh
Sum of electronic and thermal Energies -2269.744377 Eh
Sum of electronic and thermal Enthalpies -2269.743432 Eh
Sum of electronic and thermal Free Energies -2269.839934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7509 -5.7883 -3.7058 8.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2784 -196.6859 -218.2989 32.3570 -15.6046 19.5803

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