GENERAL INFO

Title: 000017200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1260.87700276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9571 -1.6787 1.2200 7.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5662 -84.7092 -89.9204 -2.5484 -9.5214 5.9407

JOB |

Energies

Energy Value Units
SCF Done: -1260.87687290 Eh
Zero-point correction 0.291714 Eh
Thermal correction to Energy 0.310464 Eh
Thermal correction to Enthalpy 0.311408 Eh
Thermal correction to Gibbs Free Energy 0.243890 Eh
Sum of electronic and zero-point Energies -1260.585159 Eh
Sum of electronic and thermal Energies -1260.566409 Eh
Sum of electronic and thermal Enthalpies -1260.565465 Eh
Sum of electronic and thermal Free Energies -1260.632983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7468 0.9065 0.9303 6.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0909 -80.8388 -95.4099 -8.3757 1.7860 1.9162

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