GENERAL INFO

Title: 000100299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 5 O 6 P 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: -1912.54067664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4469 -2.2431 0.6334 8.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6646 -155.2065 -149.2838 -26.5080 10.5470 6.5870

JOB |

Energies

Energy Value Units
SCF Done: -1912.54059875 Eh
Zero-point correction 0.232630 Eh
Thermal correction to Energy 0.252763 Eh
Thermal correction to Enthalpy 0.253707 Eh
Thermal correction to Gibbs Free Energy 0.184224 Eh
Sum of electronic and zero-point Energies -1912.307969 Eh
Sum of electronic and thermal Energies -1912.287836 Eh
Sum of electronic and thermal Enthalpies -1912.286892 Eh
Sum of electronic and thermal Free Energies -1912.356374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7290 -0.6369 0.4190 8.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3447 -146.9250 -147.3435 -26.0775 6.7802 4.5838

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