GENERAL INFO

Title: 000194259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -1429.83073833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3684 -4.3621 -1.0090 4.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9809 -133.5923 -162.3269 -0.8667 -2.1047 -0.8778

JOB |

Energies

Energy Value Units
SCF Done: -1429.83037141 Eh
Zero-point correction 0.359263 Eh
Thermal correction to Energy 0.382677 Eh
Thermal correction to Enthalpy 0.383621 Eh
Thermal correction to Gibbs Free Energy 0.303846 Eh
Sum of electronic and zero-point Energies -1429.471108 Eh
Sum of electronic and thermal Energies -1429.447695 Eh
Sum of electronic and thermal Enthalpies -1429.446751 Eh
Sum of electronic and thermal Free Energies -1429.526525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2781 -4.4501 0.5511 4.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9894 -133.6677 -161.7504 0.8719 -2.1249 3.3865

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