GENERAL INFO

Title: 000195989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -1565.97374709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8945 6.6074 -2.3427 7.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8263 -181.9706 -170.6706 -12.8251 -12.3809 14.3424

JOB |

Energies

Energy Value Units
SCF Done: -1565.97371519 Eh
Zero-point correction 0.467037 Eh
Thermal correction to Energy 0.495224 Eh
Thermal correction to Enthalpy 0.496168 Eh
Thermal correction to Gibbs Free Energy 0.405647 Eh
Sum of electronic and zero-point Energies -1565.506678 Eh
Sum of electronic and thermal Energies -1565.478491 Eh
Sum of electronic and thermal Enthalpies -1565.477547 Eh
Sum of electronic and thermal Free Energies -1565.568068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4663 -6.0507 2.6945 7.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9221 -181.9360 -172.3781 5.5417 14.8877 11.1686

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