GENERAL INFO

Title: 000234861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137889
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: -1215.72855899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3425 0.3351 0.0002 2.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5652 -99.5476 -131.3354 2.5972 0.0009 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1215.72858536 Eh
Zero-point correction 0.247503 Eh
Thermal correction to Energy 0.265062 Eh
Thermal correction to Enthalpy 0.266007 Eh
Thermal correction to Gibbs Free Energy 0.200094 Eh
Sum of electronic and zero-point Energies -1215.481082 Eh
Sum of electronic and thermal Energies -1215.463523 Eh
Sum of electronic and thermal Enthalpies -1215.462579 Eh
Sum of electronic and thermal Free Energies -1215.528491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3214 -0.4580 -0.0002 2.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6641 -99.8891 -131.3364 -2.6982 -0.0008 0.0009

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