GENERAL INFO

Title: 000122272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 O 3 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: -1445.55592142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2431 -2.2515 3.0922 4.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4901 -158.2983 -138.9605 -3.7313 -19.8894 7.4474

JOB |

Energies

Energy Value Units
SCF Done: -1445.55582530 Eh
Zero-point correction 0.328876 Eh
Thermal correction to Energy 0.353637 Eh
Thermal correction to Enthalpy 0.354581 Eh
Thermal correction to Gibbs Free Energy 0.272061 Eh
Sum of electronic and zero-point Energies -1445.226949 Eh
Sum of electronic and thermal Energies -1445.202188 Eh
Sum of electronic and thermal Enthalpies -1445.201244 Eh
Sum of electronic and thermal Free Energies -1445.283765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2526 -0.9187 3.2024 4.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3800 -151.3157 -155.1566 1.5988 2.0070 8.6528

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