GENERAL INFO

Title: 000209486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1244.73500980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5209 0.4683 -1.2201 1.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2500 -136.9461 -139.2220 -1.7260 3.7751 6.2400

JOB |

Energies

Energy Value Units
SCF Done: -1244.73499501 Eh
Zero-point correction 0.385281 Eh
Thermal correction to Energy 0.407276 Eh
Thermal correction to Enthalpy 0.408220 Eh
Thermal correction to Gibbs Free Energy 0.331051 Eh
Sum of electronic and zero-point Energies -1244.349714 Eh
Sum of electronic and thermal Energies -1244.327719 Eh
Sum of electronic and thermal Enthalpies -1244.326775 Eh
Sum of electronic and thermal Free Energies -1244.403944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5883 0.2070 -1.2607 1.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0557 -131.9733 -144.4960 0.0292 -2.9020 -1.9008

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