GENERAL INFO

Title: 01A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492845
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H19N5O10P2
Calculation type: Geometry optimization Minimum
Method(s): M062X
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: -2215.49759840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.6392 0.3377 -2.7228 20.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3554 -282.7124 -226.3092 31.9187 -42.3687 13.7154

JOB |

Energies

Energy Value Units
SCF Done: -2215.49759840 Eh
Zero-point correction 0.369267 Eh
Thermal correction to Energy 0.398565 Eh
Thermal correction to Enthalpy 0.399510 Eh
Thermal correction to Gibbs Free Energy 0.304044 Eh
Sum of electronic and zero-point Energies -2215.128331 Eh
Sum of electronic and thermal Energies -2215.099033 Eh
Sum of electronic and thermal Enthalpies -2215.098089 Eh
Sum of electronic and thermal Free Energies -2215.193554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.6392 0.3377 -2.7228 20.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3554 -282.7124 -226.3092 31.9187 -42.3687 13.7154

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