GENERAL INFO

Title: 000220596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133308
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: -1149.29707635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4027 2.9815 4.2974 5.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0706 -118.1956 -122.5524 7.6535 0.2291 -7.7549

JOB |

Energies

Energy Value Units
SCF Done: -1149.29700815 Eh
Zero-point correction 0.343725 Eh
Thermal correction to Energy 0.365040 Eh
Thermal correction to Enthalpy 0.365984 Eh
Thermal correction to Gibbs Free Energy 0.290318 Eh
Sum of electronic and zero-point Energies -1148.953283 Eh
Sum of electronic and thermal Energies -1148.931969 Eh
Sum of electronic and thermal Enthalpies -1148.931024 Eh
Sum of electronic and thermal Free Energies -1149.006690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9087 3.2305 3.9052 5.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6321 -122.2437 -121.0027 4.6858 -0.7802 -7.2845

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