GENERAL INFO

Title: 000227019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O2S
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: -1332.37955726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7853 8.7794 -3.4033 9.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8882 -132.9506 -129.8836 28.2705 -5.9445 13.0625

JOB |

Energies

Energy Value Units
SCF Done: -1332.37963139 Eh
Zero-point correction 0.318678 Eh
Thermal correction to Energy 0.341339 Eh
Thermal correction to Enthalpy 0.342283 Eh
Thermal correction to Gibbs Free Energy 0.265039 Eh
Sum of electronic and zero-point Energies -1332.060953 Eh
Sum of electronic and thermal Energies -1332.038293 Eh
Sum of electronic and thermal Enthalpies -1332.037349 Eh
Sum of electronic and thermal Free Energies -1332.114592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8659 7.5546 5.1535 9.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2634 -121.6339 -133.1920 -24.9442 -12.3793 -7.9836

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