GENERAL INFO

Title: 000223247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NOS
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: -1268.18357672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7164 -1.0632 0.7714 1.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9076 -138.8911 -139.7786 4.0996 0.4594 0.0386

JOB |

Energies

Energy Value Units
SCF Done: -1268.18353735 Eh
Zero-point correction 0.439000 Eh
Thermal correction to Energy 0.463239 Eh
Thermal correction to Enthalpy 0.464183 Eh
Thermal correction to Gibbs Free Energy 0.381147 Eh
Sum of electronic and zero-point Energies -1267.744537 Eh
Sum of electronic and thermal Energies -1267.720299 Eh
Sum of electronic and thermal Enthalpies -1267.719355 Eh
Sum of electronic and thermal Free Energies -1267.802390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5558 1.2809 0.5351 1.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6454 -138.9599 -139.9536 2.8697 -1.2867 -0.0684

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