GENERAL INFO

Title: 000216056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24NO3PS
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: -1490.25669601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9853 0.4587 -2.4695 3.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5148 -130.0525 -125.2358 -4.2273 9.2144 -3.4851

JOB |

Energies

Energy Value Units
SCF Done: -1490.25655078 Eh
Zero-point correction 0.350445 Eh
Thermal correction to Energy 0.372347 Eh
Thermal correction to Enthalpy 0.373291 Eh
Thermal correction to Gibbs Free Energy 0.297462 Eh
Sum of electronic and zero-point Energies -1489.906105 Eh
Sum of electronic and thermal Energies -1489.884204 Eh
Sum of electronic and thermal Enthalpies -1489.883260 Eh
Sum of electronic and thermal Free Energies -1489.959088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0138 -1.5158 1.9743 3.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8961 -126.0814 -128.6328 7.0435 -5.3221 -4.3262

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