GENERAL INFO

Title: 01Am
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492852
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H21N5O10P2
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

JOB |

Energies

Energy Value Units
SCF Done: -2254.77085683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.5679 -6.3790 -1.3353 26.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.3303 -265.3175 -192.2552 -23.1341 -47.8722 3.8472

JOB |

Energies

Energy Value Units
SCF Done: -2254.77085683 Eh
Zero-point correction 0.397015 Eh
Thermal correction to Energy 0.428136 Eh
Thermal correction to Enthalpy 0.429080 Eh
Thermal correction to Gibbs Free Energy 0.328988 Eh
Sum of electronic and zero-point Energies -2254.373842 Eh
Sum of electronic and thermal Energies -2254.342721 Eh
Sum of electronic and thermal Enthalpies -2254.341777 Eh
Sum of electronic and thermal Free Energies -2254.441869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.5679 -6.3790 -1.3353 26.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.3303 -265.3175 -192.2552 -23.1341 -47.8722 3.8472

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