GENERAL INFO

Title: 000143607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 1 S 1
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: -918.458762715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3647 -1.2569 0.5569 1.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5205 -85.0675 -87.0901 -3.1602 -0.1131 3.1961

JOB |

Energies

Energy Value Units
SCF Done: -918.458701292 Eh
Zero-point correction 0.249512 Eh
Thermal correction to Energy 0.266407 Eh
Thermal correction to Enthalpy 0.267351 Eh
Thermal correction to Gibbs Free Energy 0.201853 Eh
Sum of electronic and zero-point Energies -918.209189 Eh
Sum of electronic and thermal Energies -918.192294 Eh
Sum of electronic and thermal Enthalpies -918.191350 Eh
Sum of electronic and thermal Free Energies -918.256848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3869 1.2313 -0.5608 1.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5956 -85.6851 -86.8196 3.5345 0.2400 3.2780

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