GENERAL INFO

Title: 000198305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 2 O 4 P 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: -1731.23640819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1239 2.0175 0.9921 2.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4077 -132.3093 -151.5808 13.4793 -0.3146 -2.9498

JOB |

Energies

Energy Value Units
SCF Done: -1731.23638001 Eh
Zero-point correction 0.319324 Eh
Thermal correction to Energy 0.344303 Eh
Thermal correction to Enthalpy 0.345247 Eh
Thermal correction to Gibbs Free Energy 0.261137 Eh
Sum of electronic and zero-point Energies -1730.917056 Eh
Sum of electronic and thermal Energies -1730.892077 Eh
Sum of electronic and thermal Enthalpies -1730.891133 Eh
Sum of electronic and thermal Free Energies -1730.975243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0521 -2.0631 -0.9766 2.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7628 -132.5052 -151.3854 -12.2659 1.5827 -3.6502

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