GENERAL INFO

Title: 000179291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 1 O 3 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: -1450.98968310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3496 -1.0467 0.8500 1.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4288 -124.8926 -123.7990 -2.1605 -8.7575 -14.3655

JOB |

Energies

Energy Value Units
SCF Done: -1450.98962128 Eh
Zero-point correction 0.318006 Eh
Thermal correction to Energy 0.340725 Eh
Thermal correction to Enthalpy 0.341669 Eh
Thermal correction to Gibbs Free Energy 0.264086 Eh
Sum of electronic and zero-point Energies -1450.671615 Eh
Sum of electronic and thermal Energies -1450.648897 Eh
Sum of electronic and thermal Enthalpies -1450.647953 Eh
Sum of electronic and thermal Free Energies -1450.725535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5044 1.0922 -0.4279 1.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1575 -122.5862 -129.4572 -1.6740 2.3638 -13.5761

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