GENERAL INFO

Title: 000200992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 2 O 5 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: -1693.25050197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6058 -4.9695 5.2501 11.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3167 -138.6542 -145.7284 -21.5835 -8.6885 -1.9243

JOB |

Energies

Energy Value Units
SCF Done: -1693.25047324 Eh
Zero-point correction 0.324825 Eh
Thermal correction to Energy 0.350109 Eh
Thermal correction to Enthalpy 0.351054 Eh
Thermal correction to Gibbs Free Energy 0.268030 Eh
Sum of electronic and zero-point Energies -1692.925648 Eh
Sum of electronic and thermal Energies -1692.900364 Eh
Sum of electronic and thermal Enthalpies -1692.899420 Eh
Sum of electronic and thermal Free Energies -1692.982444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5451 7.1572 1.4543 11.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7700 -139.8082 -144.0609 -12.5154 20.8262 -1.9861

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