GENERAL INFO

Title: 000023566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 4 S 1
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: -1482.87140803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3812 -3.0715 -1.8162 3.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1026 -149.6270 -151.5345 -3.7577 17.4296 0.2121

JOB |

Energies

Energy Value Units
SCF Done: -1482.87132806 Eh
Zero-point correction 0.333356 Eh
Thermal correction to Energy 0.356924 Eh
Thermal correction to Enthalpy 0.357868 Eh
Thermal correction to Gibbs Free Energy 0.277621 Eh
Sum of electronic and zero-point Energies -1482.537972 Eh
Sum of electronic and thermal Energies -1482.514404 Eh
Sum of electronic and thermal Enthalpies -1482.513460 Eh
Sum of electronic and thermal Free Energies -1482.593707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9050 3.0463 -1.6663 3.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3334 -148.7022 -153.5262 -5.1674 -16.3597 1.9811

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