GENERAL INFO

Title: 000180091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1563.35168963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3497 -6.0982 -0.9572 6.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1792 -136.5735 -173.1423 7.0551 -0.7421 -3.8815

JOB |

Energies

Energy Value Units
SCF Done: -1563.35174029 Eh
Zero-point correction 0.407019 Eh
Thermal correction to Energy 0.433240 Eh
Thermal correction to Enthalpy 0.434184 Eh
Thermal correction to Gibbs Free Energy 0.350430 Eh
Sum of electronic and zero-point Energies -1562.944721 Eh
Sum of electronic and thermal Energies -1562.918501 Eh
Sum of electronic and thermal Enthalpies -1562.917556 Eh
Sum of electronic and thermal Free Energies -1563.001310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3358 -3.2739 -0.8640 6.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2609 -145.1469 -173.3724 -14.6564 1.5257 -0.9505

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