GENERAL INFO

Title: 000222873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2S
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: -1070.81328762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6234 3.4093 2.9798 4.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0266 -109.3701 -107.3539 -1.1120 6.8379 -10.3521

JOB |

Energies

Energy Value Units
SCF Done: -1070.81330463 Eh
Zero-point correction 0.287117 Eh
Thermal correction to Energy 0.306153 Eh
Thermal correction to Enthalpy 0.307097 Eh
Thermal correction to Gibbs Free Energy 0.239892 Eh
Sum of electronic and zero-point Energies -1070.526188 Eh
Sum of electronic and thermal Energies -1070.507152 Eh
Sum of electronic and thermal Enthalpies -1070.506208 Eh
Sum of electronic and thermal Free Energies -1070.573413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6525 -3.2771 3.1093 4.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2838 -107.6445 -108.3884 -1.7812 -6.6023 9.6069

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