GENERAL INFO

Title: 000063266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1372.78857537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0455 -1.6507 -0.6215 3.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3861 -137.1798 -145.6054 11.5296 -1.3652 2.6700

JOB |

Energies

Energy Value Units
SCF Done: -1372.78863126 Eh
Zero-point correction 0.358575 Eh
Thermal correction to Energy 0.382320 Eh
Thermal correction to Enthalpy 0.383264 Eh
Thermal correction to Gibbs Free Energy 0.300561 Eh
Sum of electronic and zero-point Energies -1372.430056 Eh
Sum of electronic and thermal Energies -1372.406311 Eh
Sum of electronic and thermal Enthalpies -1372.405367 Eh
Sum of electronic and thermal Free Energies -1372.488070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9240 -1.8882 0.5186 3.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6818 -123.6520 -145.4609 4.3854 3.4360 0.8990

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