GENERAL INFO

Title: 000038054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1487.15185532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9298 0.7257 -0.5941 3.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0714 -138.2795 -167.7542 -7.3438 3.3544 -1.8686

JOB |

Energies

Energy Value Units
SCF Done: -1487.15179649 Eh
Zero-point correction 0.394591 Eh
Thermal correction to Energy 0.419148 Eh
Thermal correction to Enthalpy 0.420092 Eh
Thermal correction to Gibbs Free Energy 0.336290 Eh
Sum of electronic and zero-point Energies -1486.757205 Eh
Sum of electronic and thermal Energies -1486.732649 Eh
Sum of electronic and thermal Enthalpies -1486.731705 Eh
Sum of electronic and thermal Free Energies -1486.815506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9405 0.6899 0.5806 3.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5284 -138.5295 -167.7822 7.8806 3.1586 0.0404

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