GENERAL INFO

Title: 000215991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3OS
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: -1215.78535581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4985 2.1370 -1.3878 2.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7995 -111.3190 -119.4970 -12.9776 1.3343 4.0961

JOB |

Energies

Energy Value Units
SCF Done: -1215.78534872 Eh
Zero-point correction 0.247512 Eh
Thermal correction to Energy 0.265295 Eh
Thermal correction to Enthalpy 0.266239 Eh
Thermal correction to Gibbs Free Energy 0.198596 Eh
Sum of electronic and zero-point Energies -1215.537837 Eh
Sum of electronic and thermal Energies -1215.520054 Eh
Sum of electronic and thermal Enthalpies -1215.519110 Eh
Sum of electronic and thermal Free Energies -1215.586752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8383 -1.9344 1.5148 2.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1840 -107.4506 -119.3275 11.5742 -2.0398 0.7506

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