GENERAL INFO

Title: 000004798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -2060.85648134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2102 3.9298 2.8604 7.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5299 -171.6170 -187.7847 29.7302 9.6948 -7.0666

JOB |

Energies

Energy Value Units
SCF Done: -2060.85636591 Eh
Zero-point correction 0.312048 Eh
Thermal correction to Energy 0.338205 Eh
Thermal correction to Enthalpy 0.339149 Eh
Thermal correction to Gibbs Free Energy 0.256383 Eh
Sum of electronic and zero-point Energies -2060.544318 Eh
Sum of electronic and thermal Energies -2060.518161 Eh
Sum of electronic and thermal Enthalpies -2060.517217 Eh
Sum of electronic and thermal Free Energies -2060.599983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6171 4.7296 -2.8754 7.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1370 -178.0541 -187.4499 -23.9116 7.3403 7.6453

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