GENERAL INFO

Title: 8A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492849
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: -2215.53292949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6636 -3.2844 6.3849 18.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.8689 -278.7570 -214.3984 1.9671 13.2480 10.3011

JOB |

Energies

Energy Value Units
SCF Done: -2215.53292949 Eh
Zero-point correction 0.367539 Eh
Thermal correction to Energy 0.397424 Eh
Thermal correction to Enthalpy 0.398369 Eh
Thermal correction to Gibbs Free Energy 0.302503 Eh
Sum of electronic and zero-point Energies -2215.165391 Eh
Sum of electronic and thermal Energies -2215.135505 Eh
Sum of electronic and thermal Enthalpies -2215.134561 Eh
Sum of electronic and thermal Free Energies -2215.230427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6636 -3.2844 6.3849 18.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.8689 -278.7570 -214.3984 1.9671 13.2480 10.3011

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