GENERAL INFO

Title: 000128531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1393.84448370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7628 -1.4161 3.1125 3.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7621 -144.2854 -158.5464 13.5020 -3.3735 2.2346

JOB |

Energies

Energy Value Units
SCF Done: -1393.84447767 Eh
Zero-point correction 0.371636 Eh
Thermal correction to Energy 0.394923 Eh
Thermal correction to Enthalpy 0.395867 Eh
Thermal correction to Gibbs Free Energy 0.317737 Eh
Sum of electronic and zero-point Energies -1393.472842 Eh
Sum of electronic and thermal Energies -1393.449555 Eh
Sum of electronic and thermal Enthalpies -1393.448610 Eh
Sum of electronic and thermal Free Energies -1393.526740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7935 2.7352 2.0399 3.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6125 -150.1115 -154.4413 12.1349 -1.6573 -7.1427

Report data Creative Commons License
This HTML file Creative Commons License