GENERAL INFO

Title: 000220696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133357
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: -1215.73815993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6508 0.5309 0.0000 1.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6682 -99.9637 -131.1962 9.4960 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1215.73814524 Eh
Zero-point correction 0.247859 Eh
Thermal correction to Energy 0.265360 Eh
Thermal correction to Enthalpy 0.266304 Eh
Thermal correction to Gibbs Free Energy 0.200644 Eh
Sum of electronic and zero-point Energies -1215.490286 Eh
Sum of electronic and thermal Energies -1215.472785 Eh
Sum of electronic and thermal Enthalpies -1215.471841 Eh
Sum of electronic and thermal Free Energies -1215.537502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6248 -0.6058 0.0000 1.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4426 -100.9441 -131.1964 9.7037 -0.0005 -0.0004

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