GENERAL INFO

Title: 000019713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 1 O 4 P 1 S 3
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: -2284.09748683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1718 2.1055 -0.9945 2.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3586 -131.0496 -153.6130 -7.5784 -7.8069 0.9423

JOB |

Energies

Energy Value Units
SCF Done: -2284.09733592 Eh
Zero-point correction 0.321937 Eh
Thermal correction to Energy 0.348001 Eh
Thermal correction to Enthalpy 0.348945 Eh
Thermal correction to Gibbs Free Energy 0.259338 Eh
Sum of electronic and zero-point Energies -2283.775398 Eh
Sum of electronic and thermal Energies -2283.749335 Eh
Sum of electronic and thermal Enthalpies -2283.748391 Eh
Sum of electronic and thermal Free Energies -2283.837998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8265 2.4642 0.2012 2.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8552 -132.6978 -150.9743 6.8019 -10.8003 -5.9306

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