GENERAL INFO

Title: 000273253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3OS2
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: -1691.04710806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0977 3.2535 -0.7554 4.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9750 -156.4893 -137.7755 18.0365 -4.7018 5.1099

JOB |

Energies

Energy Value Units
SCF Done: -1691.04704503 Eh
Zero-point correction 0.282754 Eh
Thermal correction to Energy 0.303208 Eh
Thermal correction to Enthalpy 0.304152 Eh
Thermal correction to Gibbs Free Energy 0.227744 Eh
Sum of electronic and zero-point Energies -1690.764291 Eh
Sum of electronic and thermal Energies -1690.743837 Eh
Sum of electronic and thermal Enthalpies -1690.742893 Eh
Sum of electronic and thermal Free Energies -1690.819301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8419 -3.5602 0.0391 4.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4252 -161.0422 -136.4773 -16.7467 0.0413 -0.0429

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