GENERAL INFO

Title: 000032087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -1414.71388103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1804 3.7930 4.6136 5.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7026 -144.9256 -160.6688 3.5606 11.2379 -3.0164

JOB |

Energies

Energy Value Units
SCF Done: -1414.71378836 Eh
Zero-point correction 0.378992 Eh
Thermal correction to Energy 0.403033 Eh
Thermal correction to Enthalpy 0.403977 Eh
Thermal correction to Gibbs Free Energy 0.323428 Eh
Sum of electronic and zero-point Energies -1414.334796 Eh
Sum of electronic and thermal Energies -1414.310755 Eh
Sum of electronic and thermal Enthalpies -1414.309811 Eh
Sum of electronic and thermal Free Energies -1414.390360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1175 3.3204 4.9670 5.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0848 -144.3712 -159.5637 1.7929 12.9696 -1.4164

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