GENERAL INFO

Title: 000063681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40492
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: -1372.79012759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1176 -1.1034 0.0142 3.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8121 -134.3565 -144.8716 -9.1104 -3.7202 -4.5798

JOB |

Energies

Energy Value Units
SCF Done: -1372.79012516 Eh
Zero-point correction 0.358869 Eh
Thermal correction to Energy 0.381451 Eh
Thermal correction to Enthalpy 0.382395 Eh
Thermal correction to Gibbs Free Energy 0.305353 Eh
Sum of electronic and zero-point Energies -1372.431256 Eh
Sum of electronic and thermal Energies -1372.408675 Eh
Sum of electronic and thermal Enthalpies -1372.407730 Eh
Sum of electronic and thermal Free Energies -1372.484772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3064 -0.0604 -0.0391 3.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3052 -128.7322 -145.1321 4.3030 5.0923 -1.9060

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