GENERAL INFO

Title: 501U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492950
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H18N2O13P2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2238.20735769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1149 7.0954 -3.5995 14.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.5716 -242.4224 -224.4360 -28.5054 -16.7416 -3.8584

JOB |

Energies

Energy Value Units
SCF Done: -2238.20735769 Eh
Zero-point correction 0.346989 Eh
Thermal correction to Energy 0.376685 Eh
Thermal correction to Enthalpy 0.377629 Eh
Thermal correction to Gibbs Free Energy 0.281159 Eh
Sum of electronic and zero-point Energies -2237.860368 Eh
Sum of electronic and thermal Energies -2237.830672 Eh
Sum of electronic and thermal Enthalpies -2237.829728 Eh
Sum of electronic and thermal Free Energies -2237.926199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1149 7.0954 -3.5995 14.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.5716 -242.4224 -224.4360 -28.5054 -16.7416 -3.8584

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