GENERAL INFO

Title: 000057465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 2 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1319.07393553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2320 -0.7864 0.7437 10.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2231 -117.3978 -127.9362 -1.8585 1.1423 1.8978

JOB |

Energies

Energy Value Units
SCF Done: -1319.07405558 Eh
Zero-point correction 0.381327 Eh
Thermal correction to Energy 0.403173 Eh
Thermal correction to Enthalpy 0.404118 Eh
Thermal correction to Gibbs Free Energy 0.330905 Eh
Sum of electronic and zero-point Energies -1318.692728 Eh
Sum of electronic and thermal Energies -1318.670882 Eh
Sum of electronic and thermal Enthalpies -1318.669938 Eh
Sum of electronic and thermal Free Energies -1318.743151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6826 0.3887 0.2157 9.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5821 -117.5097 -127.9387 0.7141 -0.2041 -2.2486

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