GENERAL INFO

Title: 000195782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 6 O 8 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: -1813.41165181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6272 -2.4547 -1.9263 6.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1878 -187.6144 -172.9705 30.5421 -20.8033 -2.9349

JOB |

Energies

Energy Value Units
SCF Done: -1813.41150224 Eh
Zero-point correction 0.332781 Eh
Thermal correction to Energy 0.359432 Eh
Thermal correction to Enthalpy 0.360376 Eh
Thermal correction to Gibbs Free Energy 0.276070 Eh
Sum of electronic and zero-point Energies -1813.078721 Eh
Sum of electronic and thermal Energies -1813.052071 Eh
Sum of electronic and thermal Enthalpies -1813.051126 Eh
Sum of electronic and thermal Free Energies -1813.135433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6651 -0.6388 2.9813 6.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3998 -164.6673 -172.0916 -8.0757 5.6462 -12.2918

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