GENERAL INFO

Title: 000145805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1472.24095714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2534 2.5730 1.5868 6.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5358 -146.6343 -166.2118 -3.7734 -17.5487 -8.7704

JOB |

Energies

Energy Value Units
SCF Done: -1472.24092998 Eh
Zero-point correction 0.424535 Eh
Thermal correction to Energy 0.450870 Eh
Thermal correction to Enthalpy 0.451814 Eh
Thermal correction to Gibbs Free Energy 0.367511 Eh
Sum of electronic and zero-point Energies -1471.816395 Eh
Sum of electronic and thermal Energies -1471.790060 Eh
Sum of electronic and thermal Enthalpies -1471.789116 Eh
Sum of electronic and thermal Free Energies -1471.873419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7751 -2.7827 -2.4888 6.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9165 -144.0487 -170.1137 0.1676 15.3796 -4.6312

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