GENERAL INFO

Title: 2A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492846
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: -2215.52944526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5485 -4.7892 -3.2998 19.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3090 -274.1349 -206.8324 8.7263 15.8077 -8.2194

JOB |

Energies

Energy Value Units
SCF Done: -2215.52944526 Eh
Zero-point correction 0.366676 Eh
Thermal correction to Energy 0.397065 Eh
Thermal correction to Enthalpy 0.398009 Eh
Thermal correction to Gibbs Free Energy 0.298911 Eh
Sum of electronic and zero-point Energies -2215.162770 Eh
Sum of electronic and thermal Energies -2215.132381 Eh
Sum of electronic and thermal Enthalpies -2215.131436 Eh
Sum of electronic and thermal Free Energies -2215.230534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5485 -4.7892 -3.2998 19.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3090 -274.1349 -206.8324 8.7263 15.8077 -8.2194

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