GENERAL INFO

Title: 000168074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -1337.79590334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8585 -4.0898 -0.6729 4.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8193 -119.3030 -101.2326 -8.0692 -1.4330 -5.8435

JOB |

Energies

Energy Value Units
SCF Done: -1337.79578326 Eh
Zero-point correction 0.312708 Eh
Thermal correction to Energy 0.331865 Eh
Thermal correction to Enthalpy 0.332809 Eh
Thermal correction to Gibbs Free Energy 0.262003 Eh
Sum of electronic and zero-point Energies -1337.483075 Eh
Sum of electronic and thermal Energies -1337.463918 Eh
Sum of electronic and thermal Enthalpies -1337.462974 Eh
Sum of electronic and thermal Free Energies -1337.533780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4832 2.7451 2.6335 4.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3128 -105.4070 -111.1578 4.0864 7.6485 -8.7475

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