GENERAL INFO

Title: 000059455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 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: -1287.60324912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0986 -0.2118 -2.0883 2.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0670 -147.1896 -147.4204 -3.1032 8.0538 -1.2849

JOB |

Energies

Energy Value Units
SCF Done: -1287.60327307 Eh
Zero-point correction 0.479315 Eh
Thermal correction to Energy 0.505537 Eh
Thermal correction to Enthalpy 0.506481 Eh
Thermal correction to Gibbs Free Energy 0.416429 Eh
Sum of electronic and zero-point Energies -1287.123958 Eh
Sum of electronic and thermal Energies -1287.097736 Eh
Sum of electronic and thermal Enthalpies -1287.096792 Eh
Sum of electronic and thermal Free Energies -1287.186844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9540 -0.7816 -2.0230 2.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5057 -147.8700 -147.0187 1.0132 9.1939 -3.7687

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