GENERAL INFO

Title: 000211308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3OS
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: -1332.34515950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4726 -0.7874 -1.4208 1.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4319 -141.2356 -147.7403 -10.0914 5.5299 5.1217

JOB |

Energies

Energy Value Units
SCF Done: -1332.34514659 Eh
Zero-point correction 0.312654 Eh
Thermal correction to Energy 0.332384 Eh
Thermal correction to Enthalpy 0.333328 Eh
Thermal correction to Gibbs Free Energy 0.262318 Eh
Sum of electronic and zero-point Energies -1332.032492 Eh
Sum of electronic and thermal Energies -1332.012763 Eh
Sum of electronic and thermal Enthalpies -1332.011819 Eh
Sum of electronic and thermal Free Energies -1332.082829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4446 0.7748 1.4368 1.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5280 -141.3459 -147.7335 10.0857 -5.2697 5.1576

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