GENERAL INFO

Title: 000017527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1453.77680464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3232 -1.8691 4.2576 12.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5291 -91.6223 -115.3880 -4.6693 1.0126 6.2328

JOB |

Energies

Energy Value Units
SCF Done: -1453.77686962 Eh
Zero-point correction 0.378335 Eh
Thermal correction to Energy 0.402523 Eh
Thermal correction to Enthalpy 0.403467 Eh
Thermal correction to Gibbs Free Energy 0.323137 Eh
Sum of electronic and zero-point Energies -1453.398534 Eh
Sum of electronic and thermal Energies -1453.374347 Eh
Sum of electronic and thermal Enthalpies -1453.373402 Eh
Sum of electronic and thermal Free Energies -1453.453733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8422 -3.1918 -3.4367 12.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1885 -91.7732 -114.9899 -1.5757 2.5443 -2.7179

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