GENERAL INFO

Title: 000015840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 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: -1300.13818592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3543 -0.6229 -1.1996 9.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7031 -86.0356 -95.9166 -1.5384 -6.3608 7.4542

JOB |

Energies

Energy Value Units
SCF Done: -1300.13802570 Eh
Zero-point correction 0.318852 Eh
Thermal correction to Energy 0.338227 Eh
Thermal correction to Enthalpy 0.339171 Eh
Thermal correction to Gibbs Free Energy 0.271276 Eh
Sum of electronic and zero-point Energies -1299.819174 Eh
Sum of electronic and thermal Energies -1299.799799 Eh
Sum of electronic and thermal Enthalpies -1299.798855 Eh
Sum of electronic and thermal Free Energies -1299.866749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7666 -1.4603 -1.1138 9.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7938 -82.5677 -99.3368 -4.6604 -0.9393 -3.1057

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