GENERAL INFO

Title: 000218931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22NO3PS
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: -1527.10352612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6266 -1.6572 -0.0668 3.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5727 -116.1447 -131.6596 -0.0439 2.9292 1.1519

JOB |

Energies

Energy Value Units
SCF Done: -1527.10347162 Eh
Zero-point correction 0.332658 Eh
Thermal correction to Energy 0.355294 Eh
Thermal correction to Enthalpy 0.356238 Eh
Thermal correction to Gibbs Free Energy 0.278771 Eh
Sum of electronic and zero-point Energies -1526.770814 Eh
Sum of electronic and thermal Energies -1526.748178 Eh
Sum of electronic and thermal Enthalpies -1526.747234 Eh
Sum of electronic and thermal Free Energies -1526.824700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6565 1.5915 0.0145 3.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2538 -116.9991 -131.2355 1.2009 -0.4959 3.4801

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