GENERAL INFO

Title: 000124405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 2 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: -1392.68398034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5991 -2.6944 0.7308 3.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9105 -143.5917 -149.7791 -9.4076 -0.4636 9.6992

JOB |

Energies

Energy Value Units
SCF Done: -1392.68405106 Eh
Zero-point correction 0.351096 Eh
Thermal correction to Energy 0.373074 Eh
Thermal correction to Enthalpy 0.374018 Eh
Thermal correction to Gibbs Free Energy 0.296525 Eh
Sum of electronic and zero-point Energies -1392.332955 Eh
Sum of electronic and thermal Energies -1392.310977 Eh
Sum of electronic and thermal Enthalpies -1392.310033 Eh
Sum of electronic and thermal Free Energies -1392.387526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2306 2.9649 0.2175 3.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6584 -142.1544 -146.3263 -9.4773 0.7944 -10.6047

Report data Creative Commons License
This HTML file Creative Commons License