GENERAL INFO

Title: 000023604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 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: -1410.85077831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3366 -0.0731 5.5650 5.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7384 -136.9578 -159.8771 1.4967 -1.6496 6.1186

JOB |

Energies

Energy Value Units
SCF Done: -1410.85083881 Eh
Zero-point correction 0.378507 Eh
Thermal correction to Energy 0.401687 Eh
Thermal correction to Enthalpy 0.402631 Eh
Thermal correction to Gibbs Free Energy 0.326386 Eh
Sum of electronic and zero-point Energies -1410.472332 Eh
Sum of electronic and thermal Energies -1410.449152 Eh
Sum of electronic and thermal Enthalpies -1410.448207 Eh
Sum of electronic and thermal Free Energies -1410.524453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2314 0.4587 5.5713 5.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7304 -137.8530 -158.3684 1.4916 1.2309 -7.0972

Report data Creative Commons License
This HTML file Creative Commons License