GENERAL INFO

Title: 000218930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22NO2PS
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: -1451.98696043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9088 -1.8804 -0.0121 3.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4257 -117.3126 -119.5529 -7.5160 1.1189 -2.7941

JOB |

Energies

Energy Value Units
SCF Done: -1451.98680728 Eh
Zero-point correction 0.328877 Eh
Thermal correction to Energy 0.350549 Eh
Thermal correction to Enthalpy 0.351493 Eh
Thermal correction to Gibbs Free Energy 0.276705 Eh
Sum of electronic and zero-point Energies -1451.657931 Eh
Sum of electronic and thermal Energies -1451.636258 Eh
Sum of electronic and thermal Enthalpies -1451.635314 Eh
Sum of electronic and thermal Free Energies -1451.710102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8437 1.9230 0.4590 3.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6169 -118.9830 -119.4403 -9.4269 -1.4567 2.0765

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