GENERAL INFO

Title: 000185225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 1 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: -1190.90250955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2655 -3.0910 -1.5449 3.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5283 -126.4286 -132.4635 -0.9224 -7.2571 1.0952

JOB |

Energies

Energy Value Units
SCF Done: -1190.90251947 Eh
Zero-point correction 0.405400 Eh
Thermal correction to Energy 0.428432 Eh
Thermal correction to Enthalpy 0.429376 Eh
Thermal correction to Gibbs Free Energy 0.349209 Eh
Sum of electronic and zero-point Energies -1190.497119 Eh
Sum of electronic and thermal Energies -1190.474087 Eh
Sum of electronic and thermal Enthalpies -1190.473143 Eh
Sum of electronic and thermal Free Energies -1190.553311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2411 3.1285 1.4880 3.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2023 -125.9578 -132.7358 0.1732 6.4861 1.1644

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