GENERAL INFO

Title: 000032058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 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: -1227.48349400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6181 1.7359 -0.2448 2.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8983 -126.4088 -136.2045 2.0913 -1.5743 -2.5960

JOB |

Energies

Energy Value Units
SCF Done: -1227.48355417 Eh
Zero-point correction 0.373002 Eh
Thermal correction to Energy 0.394786 Eh
Thermal correction to Enthalpy 0.395730 Eh
Thermal correction to Gibbs Free Energy 0.320268 Eh
Sum of electronic and zero-point Energies -1227.110552 Eh
Sum of electronic and thermal Energies -1227.088768 Eh
Sum of electronic and thermal Enthalpies -1227.087824 Eh
Sum of electronic and thermal Free Energies -1227.163286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9790 -1.3167 0.2052 2.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3444 -125.6834 -136.3296 0.1024 0.7215 -2.7130

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