GENERAL INFO

Title: 000190439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 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: -1412.02924635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9722 1.2587 -0.8568 2.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3991 -150.0931 -150.2265 -24.6906 8.5297 -0.9679

JOB |

Energies

Energy Value Units
SCF Done: -1412.02917679 Eh
Zero-point correction 0.391891 Eh
Thermal correction to Energy 0.414530 Eh
Thermal correction to Enthalpy 0.415475 Eh
Thermal correction to Gibbs Free Energy 0.337269 Eh
Sum of electronic and zero-point Energies -1411.637285 Eh
Sum of electronic and thermal Energies -1411.614646 Eh
Sum of electronic and thermal Enthalpies -1411.613702 Eh
Sum of electronic and thermal Free Energies -1411.691908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0611 1.1613 -0.7813 2.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3710 -146.7229 -150.4365 -23.2432 7.3575 -1.4750

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