GENERAL INFO

Title: 000162440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -1468.96569071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5942 -5.6846 -0.4525 5.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5360 -147.7010 -155.9987 -0.6328 -4.5843 14.1802

JOB |

Energies

Energy Value Units
SCF Done: -1468.96568057 Eh
Zero-point correction 0.375611 Eh
Thermal correction to Energy 0.399998 Eh
Thermal correction to Enthalpy 0.400942 Eh
Thermal correction to Gibbs Free Energy 0.319556 Eh
Sum of electronic and zero-point Energies -1468.590070 Eh
Sum of electronic and thermal Energies -1468.565682 Eh
Sum of electronic and thermal Enthalpies -1468.564738 Eh
Sum of electronic and thermal Free Energies -1468.646124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4281 5.6300 -0.9946 5.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5973 -142.7380 -162.3823 2.2290 4.6022 10.5344

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