GENERAL INFO

Title: 000072735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -1318.70566946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8756 -0.0393 -0.3393 0.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4830 -135.1919 -148.8045 -1.7280 1.1595 2.9545

JOB |

Energies

Energy Value Units
SCF Done: -1318.70563763 Eh
Zero-point correction 0.367139 Eh
Thermal correction to Energy 0.388377 Eh
Thermal correction to Enthalpy 0.389321 Eh
Thermal correction to Gibbs Free Energy 0.315781 Eh
Sum of electronic and zero-point Energies -1318.338498 Eh
Sum of electronic and thermal Energies -1318.317260 Eh
Sum of electronic and thermal Enthalpies -1318.316316 Eh
Sum of electronic and thermal Free Energies -1318.389857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8778 -0.0556 -0.3322 0.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8418 -134.4124 -149.4067 -2.1996 1.5723 0.3820

Report data Creative Commons License
This HTML file Creative Commons License