GENERAL INFO

Title: 000168893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 4 O 1 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: -1468.46593119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4824 1.5389 1.7053 2.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3216 -144.5967 -171.1215 7.9063 6.9007 -3.4945

JOB |

Energies

Energy Value Units
SCF Done: -1468.46589155 Eh
Zero-point correction 0.430746 Eh
Thermal correction to Energy 0.454957 Eh
Thermal correction to Enthalpy 0.455901 Eh
Thermal correction to Gibbs Free Energy 0.374113 Eh
Sum of electronic and zero-point Energies -1468.035145 Eh
Sum of electronic and thermal Energies -1468.010935 Eh
Sum of electronic and thermal Enthalpies -1468.009991 Eh
Sum of electronic and thermal Free Energies -1468.091779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5357 -1.5505 1.6785 2.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8847 -145.0683 -170.8978 7.9846 -6.4249 3.9925

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