GENERAL INFO

Title: 000071763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 5 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: -1676.29694771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6315 9.1240 -2.7600 9.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3923 -184.5524 -161.2072 32.2071 -4.7687 -25.0137

JOB |

Energies

Energy Value Units
SCF Done: -1676.29687044 Eh
Zero-point correction 0.494768 Eh
Thermal correction to Energy 0.525700 Eh
Thermal correction to Enthalpy 0.526644 Eh
Thermal correction to Gibbs Free Energy 0.428421 Eh
Sum of electronic and zero-point Energies -1675.802102 Eh
Sum of electronic and thermal Energies -1675.771171 Eh
Sum of electronic and thermal Enthalpies -1675.770227 Eh
Sum of electronic and thermal Free Energies -1675.868450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5342 5.7376 -7.2376 9.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3691 -199.0163 -186.2343 13.6391 -19.4159 17.3701

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