GENERAL INFO

Title: 000083045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52138
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: -1318.68500049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6021 2.2574 1.3278 2.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0702 -139.5204 -139.4628 3.8438 2.4786 1.8470

JOB |

Energies

Energy Value Units
SCF Done: -1318.68499548 Eh
Zero-point correction 0.366224 Eh
Thermal correction to Energy 0.388533 Eh
Thermal correction to Enthalpy 0.389477 Eh
Thermal correction to Gibbs Free Energy 0.312804 Eh
Sum of electronic and zero-point Energies -1318.318771 Eh
Sum of electronic and thermal Energies -1318.296462 Eh
Sum of electronic and thermal Enthalpies -1318.295518 Eh
Sum of electronic and thermal Free Energies -1318.372191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2184 2.5921 0.6744 2.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8373 -138.3179 -141.0445 -3.4985 -0.1489 0.3460

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