GENERAL INFO

Title: 000299055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188410
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: -1230.13282466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3055 -0.0186 0.5951 2.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8184 -132.2395 -142.4525 0.1882 -2.2499 0.1713

JOB |

Energies

Energy Value Units
SCF Done: -1230.13282526 Eh
Zero-point correction 0.428296 Eh
Thermal correction to Energy 0.453215 Eh
Thermal correction to Enthalpy 0.454159 Eh
Thermal correction to Gibbs Free Energy 0.372689 Eh
Sum of electronic and zero-point Energies -1229.704529 Eh
Sum of electronic and thermal Energies -1229.679610 Eh
Sum of electronic and thermal Enthalpies -1229.678666 Eh
Sum of electronic and thermal Free Energies -1229.760136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2968 -0.0165 0.6275 2.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6609 -132.2377 -142.4249 -0.0789 2.5333 0.0008

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