GENERAL INFO

Title: 000114108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 N 2 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: -1390.92194947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1446 1.6219 -0.7421 1.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6856 -111.0678 -105.8507 -0.1829 -6.1067 3.9409

JOB |

Energies

Energy Value Units
SCF Done: -1390.92187455 Eh
Zero-point correction 0.297814 Eh
Thermal correction to Energy 0.318620 Eh
Thermal correction to Enthalpy 0.319564 Eh
Thermal correction to Gibbs Free Energy 0.243730 Eh
Sum of electronic and zero-point Energies -1390.624061 Eh
Sum of electronic and thermal Energies -1390.603255 Eh
Sum of electronic and thermal Enthalpies -1390.602311 Eh
Sum of electronic and thermal Free Energies -1390.678145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1642 -1.1016 -1.4006 1.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2963 -108.1600 -108.9868 -6.0915 1.0401 -4.6399

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