GENERAL INFO

Title: 000006542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -1414.13195049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3479 -0.1281 -1.5365 2.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2782 -110.1027 -117.6179 1.3379 -3.2841 -6.7074

JOB |

Energies

Energy Value Units
SCF Done: -1414.13177828 Eh
Zero-point correction 0.336329 Eh
Thermal correction to Energy 0.358783 Eh
Thermal correction to Enthalpy 0.359727 Eh
Thermal correction to Gibbs Free Energy 0.280265 Eh
Sum of electronic and zero-point Energies -1413.795449 Eh
Sum of electronic and thermal Energies -1413.772996 Eh
Sum of electronic and thermal Enthalpies -1413.772052 Eh
Sum of electronic and thermal Free Energies -1413.851513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5854 0.4713 -1.2072 2.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7222 -107.5653 -122.1806 -0.8226 0.8970 3.0166

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