GENERAL INFO

Title: 000196475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 8 O 10 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: -2490.85001764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6909 0.9335 7.8144 8.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8069 -223.1749 -232.0533 20.0208 22.6527 -20.6806

JOB |

Energies

Energy Value Units
SCF Done: -2490.84990552 Eh
Zero-point correction 0.369495 Eh
Thermal correction to Energy 0.404651 Eh
Thermal correction to Enthalpy 0.405596 Eh
Thermal correction to Gibbs Free Energy 0.299305 Eh
Sum of electronic and zero-point Energies -2490.480411 Eh
Sum of electronic and thermal Energies -2490.445254 Eh
Sum of electronic and thermal Enthalpies -2490.444310 Eh
Sum of electronic and thermal Free Energies -2490.550600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5895 0.7133 -7.3470 8.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2065 -219.4217 -223.9811 -21.0735 20.0949 14.9252

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