GENERAL INFO

Title: 000031527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 3 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: -1563.35089388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6215 0.3138 -7.8320 7.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7927 -183.6488 -172.0908 27.2817 14.4399 -10.0916

JOB |

Energies

Energy Value Units
SCF Done: -1563.35088480 Eh
Zero-point correction 0.416231 Eh
Thermal correction to Energy 0.443829 Eh
Thermal correction to Enthalpy 0.444773 Eh
Thermal correction to Gibbs Free Energy 0.356051 Eh
Sum of electronic and zero-point Energies -1562.934653 Eh
Sum of electronic and thermal Energies -1562.907056 Eh
Sum of electronic and thermal Enthalpies -1562.906111 Eh
Sum of electronic and thermal Free Energies -1562.994834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9499 0.5142 7.7874 7.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9267 -181.8111 -167.9356 -30.7422 -9.5792 -6.3703

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