GENERAL INFO

Title: 000268304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O3S
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: -1443.21671930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2891 -1.6671 2.9289 5.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0927 -159.4423 -149.0258 -39.0613 0.2687 -0.2854

JOB |

Energies

Energy Value Units
SCF Done: -1443.21666483 Eh
Zero-point correction 0.287215 Eh
Thermal correction to Energy 0.308738 Eh
Thermal correction to Enthalpy 0.309682 Eh
Thermal correction to Gibbs Free Energy 0.234444 Eh
Sum of electronic and zero-point Energies -1442.929450 Eh
Sum of electronic and thermal Energies -1442.907927 Eh
Sum of electronic and thermal Enthalpies -1442.906982 Eh
Sum of electronic and thermal Free Energies -1442.982220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3582 2.7850 -1.7345 5.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5116 -157.4205 -150.1957 36.2112 16.5894 -4.0949

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