GENERAL INFO

Title: 000193201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 5 O 9 P 2
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: -2520.22359830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8524 -1.4148 -2.4653 5.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1615 -197.1728 -177.0947 11.6907 -13.3056 -0.6228

JOB |

Energies

Energy Value Units
SCF Done: -2520.22355571 Eh
Zero-point correction 0.303036 Eh
Thermal correction to Energy 0.331559 Eh
Thermal correction to Enthalpy 0.332503 Eh
Thermal correction to Gibbs Free Energy 0.243235 Eh
Sum of electronic and zero-point Energies -2519.920519 Eh
Sum of electronic and thermal Energies -2519.891997 Eh
Sum of electronic and thermal Enthalpies -2519.891053 Eh
Sum of electronic and thermal Free Energies -2519.980321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0365 -1.7732 1.7659 5.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9139 -197.3977 -175.5808 -8.6827 -13.8203 -3.2670

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