GENERAL INFO

Title: 000133936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1316.69103213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2009 -1.6383 1.8847 6.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7456 -114.0184 -121.3814 -6.4581 -0.9402 6.7128

JOB |

Energies

Energy Value Units
SCF Done: -1316.69096453 Eh
Zero-point correction 0.338099 Eh
Thermal correction to Energy 0.358183 Eh
Thermal correction to Enthalpy 0.359127 Eh
Thermal correction to Gibbs Free Energy 0.286828 Eh
Sum of electronic and zero-point Energies -1316.352866 Eh
Sum of electronic and thermal Energies -1316.332781 Eh
Sum of electronic and thermal Enthalpies -1316.331837 Eh
Sum of electronic and thermal Free Energies -1316.404136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3064 -0.8729 -1.6497 5.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8535 -109.6109 -124.4011 9.6486 -3.5453 -4.7223

Report data Creative Commons License
This HTML file Creative Commons License