GENERAL INFO

Title: 6A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492847
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: -2215.51101207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.7947 -2.9377 6.1115 20.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2928 -278.5645 -216.7465 9.4560 11.8025 8.8753

JOB |

Energies

Energy Value Units
SCF Done: -2215.51101207 Eh
Zero-point correction 0.368410 Eh
Thermal correction to Energy 0.398334 Eh
Thermal correction to Enthalpy 0.399278 Eh
Thermal correction to Gibbs Free Energy 0.301678 Eh
Sum of electronic and zero-point Energies -2215.142602 Eh
Sum of electronic and thermal Energies -2215.112678 Eh
Sum of electronic and thermal Enthalpies -2215.111734 Eh
Sum of electronic and thermal Free Energies -2215.209334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.7947 -2.9377 6.1115 20.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2928 -278.5645 -216.7465 9.4560 11.8025 8.8753

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