GENERAL INFO

Title: 000072712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1510.40386756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2375 0.5846 2.0382 2.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1968 -153.6056 -175.9056 3.0859 5.4506 4.0655

JOB |

Energies

Energy Value Units
SCF Done: -1510.40392102 Eh
Zero-point correction 0.434800 Eh
Thermal correction to Energy 0.460263 Eh
Thermal correction to Enthalpy 0.461208 Eh
Thermal correction to Gibbs Free Energy 0.377345 Eh
Sum of electronic and zero-point Energies -1509.969121 Eh
Sum of electronic and thermal Energies -1509.943658 Eh
Sum of electronic and thermal Enthalpies -1509.942713 Eh
Sum of electronic and thermal Free Energies -1510.026576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2334 0.3294 -2.0941 2.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0958 -155.2496 -174.4457 -1.1437 6.4800 -6.3049

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