GENERAL INFO

Title: 71C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492895
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H17N3O12P2
Calculation type: Geometry optimization Minimum
Method(s): m062
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2217.15885551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7614 -6.9266 -0.4206 16.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8547 -284.4354 -203.0610 15.3268 22.2476 6.2656

JOB |

Energies

Energy Value Units
SCF Done: -2217.15885551 Eh
Zero-point correction 0.336119 Eh
Thermal correction to Energy 0.365085 Eh
Thermal correction to Enthalpy 0.366029 Eh
Thermal correction to Gibbs Free Energy 0.271409 Eh
Sum of electronic and zero-point Energies -2216.822736 Eh
Sum of electronic and thermal Energies -2216.793770 Eh
Sum of electronic and thermal Enthalpies -2216.792826 Eh
Sum of electronic and thermal Free Energies -2216.887447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7614 -6.9266 -0.4206 16.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8547 -284.4354 -203.0610 15.3268 22.2476 6.2656

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