GENERAL INFO

Title: 000178600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 2 O 2 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: -1431.02374540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6276 -4.6797 3.5793 7.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2979 -123.5302 -123.5486 12.3030 -3.8426 3.3317

JOB |

Energies

Energy Value Units
SCF Done: -1431.02360567 Eh
Zero-point correction 0.336689 Eh
Thermal correction to Energy 0.357163 Eh
Thermal correction to Enthalpy 0.358107 Eh
Thermal correction to Gibbs Free Energy 0.283299 Eh
Sum of electronic and zero-point Energies -1430.686917 Eh
Sum of electronic and thermal Energies -1430.666443 Eh
Sum of electronic and thermal Enthalpies -1430.665499 Eh
Sum of electronic and thermal Free Energies -1430.740307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4493 -2.8400 -2.5422 7.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2829 -111.6545 -122.6083 -13.4773 -2.6218 -2.4946

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