GENERAL INFO

Title: 000162426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1356.64660704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1113 -0.1942 -4.6877 6.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2619 -133.7188 -157.1645 -5.7834 -2.3682 2.0536

JOB |

Energies

Energy Value Units
SCF Done: -1356.64664243 Eh
Zero-point correction 0.376911 Eh
Thermal correction to Energy 0.397047 Eh
Thermal correction to Enthalpy 0.397991 Eh
Thermal correction to Gibbs Free Energy 0.327092 Eh
Sum of electronic and zero-point Energies -1356.269732 Eh
Sum of electronic and thermal Energies -1356.249596 Eh
Sum of electronic and thermal Enthalpies -1356.248652 Eh
Sum of electronic and thermal Free Energies -1356.319551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2374 -0.2307 -4.5441 6.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5425 -133.5083 -156.0534 -5.4635 -1.5096 1.7609

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