GENERAL INFO

Title: 000127050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1928.77523746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0455 -4.0205 -3.6155 10.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7555 -172.5381 -189.9772 0.7711 -5.1443 1.0345

JOB |

Energies

Energy Value Units
SCF Done: -1928.77516422 Eh
Zero-point correction 0.371743 Eh
Thermal correction to Energy 0.400650 Eh
Thermal correction to Enthalpy 0.401594 Eh
Thermal correction to Gibbs Free Energy 0.308947 Eh
Sum of electronic and zero-point Energies -1928.403421 Eh
Sum of electronic and thermal Energies -1928.374515 Eh
Sum of electronic and thermal Enthalpies -1928.373571 Eh
Sum of electronic and thermal Free Energies -1928.466217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0556 -3.7250 3.8939 10.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8782 -173.9429 -189.8798 -1.0759 -3.8593 -2.2554

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