GENERAL INFO

Title: 000274800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3O2S
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: -1366.98960799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6660 -4.8685 -0.0628 5.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9676 -140.0837 -140.2010 -1.3888 4.7412 -6.5183

JOB |

Energies

Energy Value Units
SCF Done: -1366.98959044 Eh
Zero-point correction 0.259578 Eh
Thermal correction to Energy 0.279817 Eh
Thermal correction to Enthalpy 0.280761 Eh
Thermal correction to Gibbs Free Energy 0.205685 Eh
Sum of electronic and zero-point Energies -1366.730012 Eh
Sum of electronic and thermal Energies -1366.709774 Eh
Sum of electronic and thermal Enthalpies -1366.708830 Eh
Sum of electronic and thermal Free Energies -1366.783906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2349 4.9957 -0.0595 5.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9791 -141.3415 -139.9919 -1.9199 -5.0546 -6.3742

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