GENERAL INFO

Title: 000026035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1318.67366350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1981 -2.1781 -0.9839 5.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4102 -134.1116 -142.8382 0.2487 -3.7904 2.9708

JOB |

Energies

Energy Value Units
SCF Done: -1318.67365893 Eh
Zero-point correction 0.365507 Eh
Thermal correction to Energy 0.387986 Eh
Thermal correction to Enthalpy 0.388930 Eh
Thermal correction to Gibbs Free Energy 0.313154 Eh
Sum of electronic and zero-point Energies -1318.308152 Eh
Sum of electronic and thermal Energies -1318.285673 Eh
Sum of electronic and thermal Enthalpies -1318.284728 Eh
Sum of electronic and thermal Free Energies -1318.360505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4805 1.3024 -1.0048 5.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4725 -134.7870 -142.6825 -4.2566 4.3945 -2.2765

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