GENERAL INFO

Title: 000055645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 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: -1568.11740673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2679 3.2394 -2.0975 5.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6782 -162.3028 -173.8806 -10.2975 13.4814 -2.5634

JOB |

Energies

Energy Value Units
SCF Done: -1568.11749107 Eh
Zero-point correction 0.506828 Eh
Thermal correction to Energy 0.536392 Eh
Thermal correction to Enthalpy 0.537336 Eh
Thermal correction to Gibbs Free Energy 0.443427 Eh
Sum of electronic and zero-point Energies -1567.610663 Eh
Sum of electronic and thermal Energies -1567.581099 Eh
Sum of electronic and thermal Enthalpies -1567.580155 Eh
Sum of electronic and thermal Free Energies -1567.674064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3131 -3.2486 1.9865 5.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0044 -160.5373 -175.3208 9.6814 -12.1716 -1.6790

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