GENERAL INFO

Title: 019A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492861
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H20N4O11P2
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

JOB |

Energies

Energy Value Units
SCF Done: -2274.65800859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.9302 -7.0793 0.1340 23.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.6730 -266.1267 -191.4524 -36.2657 -36.8081 8.4908

JOB |

Energies

Energy Value Units
SCF Done: -2274.65800859 Eh
Zero-point correction 0.384756 Eh
Thermal correction to Energy 0.415738 Eh
Thermal correction to Enthalpy 0.416682 Eh
Thermal correction to Gibbs Free Energy 0.317145 Eh
Sum of electronic and zero-point Energies -2274.273252 Eh
Sum of electronic and thermal Energies -2274.242271 Eh
Sum of electronic and thermal Enthalpies -2274.241327 Eh
Sum of electronic and thermal Free Energies -2274.340864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.9302 -7.0793 0.1340 23.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.6730 -266.1267 -191.4524 -36.2657 -36.8082 8.4908

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