GENERAL INFO

Title: 000108493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85947
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: -1318.65082225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3121 -3.0327 -2.0068 3.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2903 -136.1291 -144.8631 8.7360 2.7440 3.5292

JOB |

Energies

Energy Value Units
SCF Done: -1318.65083431 Eh
Zero-point correction 0.368804 Eh
Thermal correction to Energy 0.389852 Eh
Thermal correction to Enthalpy 0.390796 Eh
Thermal correction to Gibbs Free Energy 0.319271 Eh
Sum of electronic and zero-point Energies -1318.282030 Eh
Sum of electronic and thermal Energies -1318.260982 Eh
Sum of electronic and thermal Enthalpies -1318.260038 Eh
Sum of electronic and thermal Free Energies -1318.331563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6770 -2.9360 -1.8737 3.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6126 -133.5366 -144.8371 9.7979 1.7278 3.6015

Report data Creative Commons License
This HTML file Creative Commons License