GENERAL INFO

Title: 000229608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141966
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: -1149.31613988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1779 -3.0902 1.8955 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3509 -126.3862 -117.7317 -3.8985 2.7710 5.4402

JOB |

Energies

Energy Value Units
SCF Done: -1149.31603312 Eh
Zero-point correction 0.343317 Eh
Thermal correction to Energy 0.364188 Eh
Thermal correction to Enthalpy 0.365132 Eh
Thermal correction to Gibbs Free Energy 0.287960 Eh
Sum of electronic and zero-point Energies -1148.972716 Eh
Sum of electronic and thermal Energies -1148.951845 Eh
Sum of electronic and thermal Enthalpies -1148.950901 Eh
Sum of electronic and thermal Free Energies -1149.028073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0009 -1.6568 -3.2835 3.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1625 -119.3061 -126.0325 1.4411 3.4407 -6.7271

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