GENERAL INFO

Title: 000267792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O3S
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: -1407.58450467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5280 -5.3196 1.4733 7.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6370 -134.7847 -147.9650 16.4091 -0.3491 -1.7511

JOB |

Energies

Energy Value Units
SCF Done: -1407.58448257 Eh
Zero-point correction 0.324569 Eh
Thermal correction to Energy 0.348948 Eh
Thermal correction to Enthalpy 0.349892 Eh
Thermal correction to Gibbs Free Energy 0.266399 Eh
Sum of electronic and zero-point Energies -1407.259914 Eh
Sum of electronic and thermal Energies -1407.235535 Eh
Sum of electronic and thermal Enthalpies -1407.234591 Eh
Sum of electronic and thermal Free Energies -1407.318084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4529 6.2467 0.1747 7.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0609 -140.6815 -148.2957 10.7531 0.6033 0.6953

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