GENERAL INFO

Title: 000092478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 2 O 4 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: -1426.79670030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8540 0.6311 -0.9396 2.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9050 -112.2408 -105.5126 14.9764 -18.4220 -0.9451

JOB |

Energies

Energy Value Units
SCF Done: -1426.79669454 Eh
Zero-point correction 0.274163 Eh
Thermal correction to Energy 0.295367 Eh
Thermal correction to Enthalpy 0.296311 Eh
Thermal correction to Gibbs Free Energy 0.219253 Eh
Sum of electronic and zero-point Energies -1426.522531 Eh
Sum of electronic and thermal Energies -1426.501328 Eh
Sum of electronic and thermal Enthalpies -1426.500384 Eh
Sum of electronic and thermal Free Energies -1426.577441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8998 -0.5775 0.8810 2.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9254 -105.7970 -109.8953 11.4786 -19.7257 -4.1449

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