GENERAL INFO

Title: 000129829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Cl 2 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: -2460.95509271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5033 -3.5804 3.0258 5.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7355 -153.7538 -164.9384 2.7429 -4.4334 -3.8948

JOB |

Energies

Energy Value Units
SCF Done: -2460.95514183 Eh
Zero-point correction 0.298643 Eh
Thermal correction to Energy 0.322970 Eh
Thermal correction to Enthalpy 0.323915 Eh
Thermal correction to Gibbs Free Energy 0.237394 Eh
Sum of electronic and zero-point Energies -2460.656498 Eh
Sum of electronic and thermal Energies -2460.632171 Eh
Sum of electronic and thermal Enthalpies -2460.631227 Eh
Sum of electronic and thermal Free Energies -2460.717748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8057 -3.0598 -3.2239 5.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5478 -152.2722 -165.4008 -1.9121 -2.9575 4.8234

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