GENERAL INFO

Title: 000299054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NOS
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: -1230.12818206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2723 -0.0884 -2.8624 3.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5080 -132.1726 -142.5324 -0.1235 11.0018 -0.4157

JOB |

Energies

Energy Value Units
SCF Done: -1230.12800055 Eh
Zero-point correction 0.428829 Eh
Thermal correction to Energy 0.453429 Eh
Thermal correction to Enthalpy 0.454373 Eh
Thermal correction to Gibbs Free Energy 0.375447 Eh
Sum of electronic and zero-point Energies -1229.699171 Eh
Sum of electronic and thermal Energies -1229.674572 Eh
Sum of electronic and thermal Enthalpies -1229.673628 Eh
Sum of electronic and thermal Free Energies -1229.752554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5596 -0.0328 -2.7163 3.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1507 -132.1650 -144.0414 -0.2218 7.6529 -0.0103

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