GENERAL INFO

Title: 000264662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO2S
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: -1149.29576556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9421 1.8472 -4.9032 5.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5108 -116.2395 -126.2065 -7.7325 4.5046 4.6107

JOB |

Energies

Energy Value Units
SCF Done: -1149.29577873 Eh
Zero-point correction 0.342911 Eh
Thermal correction to Energy 0.364139 Eh
Thermal correction to Enthalpy 0.365083 Eh
Thermal correction to Gibbs Free Energy 0.291765 Eh
Sum of electronic and zero-point Energies -1148.952868 Eh
Sum of electronic and thermal Energies -1148.931640 Eh
Sum of electronic and thermal Enthalpies -1148.930696 Eh
Sum of electronic and thermal Free Energies -1149.004014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5788 2.4118 -4.4756 5.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7816 -121.7306 -124.2269 -2.2062 2.4688 6.5318

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