GENERAL INFO

Title: 000267075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N6O4P
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: -1664.98190647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4193 -3.6274 4.1236 6.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1213 -196.5866 -176.7458 -17.3431 2.2406 3.4396

JOB |

Energies

Energy Value Units
SCF Done: -1664.98177645 Eh
Zero-point correction 0.338058 Eh
Thermal correction to Energy 0.363053 Eh
Thermal correction to Enthalpy 0.363998 Eh
Thermal correction to Gibbs Free Energy 0.279302 Eh
Sum of electronic and zero-point Energies -1664.643718 Eh
Sum of electronic and thermal Energies -1664.618723 Eh
Sum of electronic and thermal Enthalpies -1664.617779 Eh
Sum of electronic and thermal Free Energies -1664.702474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5533 -2.5659 5.9135 6.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9556 -163.8615 -176.7407 -12.9860 13.0359 -5.1243

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