GENERAL INFO

Title: 000191834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 6 O 12 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: -2571.01367259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1274 -7.6094 2.0208 7.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4206 -238.2127 -242.5759 -8.6569 5.2946 -7.4474

JOB |

Energies

Energy Value Units
SCF Done: -2571.01360211 Eh
Zero-point correction 0.398156 Eh
Thermal correction to Energy 0.433504 Eh
Thermal correction to Enthalpy 0.434448 Eh
Thermal correction to Gibbs Free Energy 0.328132 Eh
Sum of electronic and zero-point Energies -2570.615446 Eh
Sum of electronic and thermal Energies -2570.580099 Eh
Sum of electronic and thermal Enthalpies -2570.579154 Eh
Sum of electronic and thermal Free Energies -2570.685470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5712 -7.2138 3.3027 7.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8782 -235.7434 -237.2590 -8.1927 10.4504 -10.3978

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