GENERAL INFO

Title: 000065568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 1 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: -1338.99210194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7709 1.0087 -2.5630 3.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6156 -107.4722 -111.6515 1.3998 -4.4746 4.6170

JOB |

Energies

Energy Value Units
SCF Done: -1338.99215240 Eh
Zero-point correction 0.332768 Eh
Thermal correction to Energy 0.354768 Eh
Thermal correction to Enthalpy 0.355712 Eh
Thermal correction to Gibbs Free Energy 0.278079 Eh
Sum of electronic and zero-point Energies -1338.659384 Eh
Sum of electronic and thermal Energies -1338.637385 Eh
Sum of electronic and thermal Enthalpies -1338.636440 Eh
Sum of electronic and thermal Free Energies -1338.714074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8596 -0.8967 -2.5400 3.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5730 -107.1847 -114.1749 0.9586 2.9424 -5.0245

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