GENERAL INFO

Title: 000282203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO2S
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: -1111.22513110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5375 -6.5321 2.8693 7.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7039 -124.1688 -117.3387 5.6478 -3.4859 2.1894

JOB |

Energies

Energy Value Units
SCF Done: -1111.22516420 Eh
Zero-point correction 0.337434 Eh
Thermal correction to Energy 0.357717 Eh
Thermal correction to Enthalpy 0.358661 Eh
Thermal correction to Gibbs Free Energy 0.289012 Eh
Sum of electronic and zero-point Energies -1110.887730 Eh
Sum of electronic and thermal Energies -1110.867447 Eh
Sum of electronic and thermal Enthalpies -1110.866503 Eh
Sum of electronic and thermal Free Energies -1110.936152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6168 7.1264 0.1732 7.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6898 -123.8550 -116.6637 6.1263 1.9602 1.1113

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