GENERAL INFO

Title: 06A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492853
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: -2254.78447230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.1153 -3.7250 6.8757 27.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.7215 -264.1985 -204.5764 13.1341 18.3403 9.5669

JOB |

Energies

Energy Value Units
SCF Done: -2254.78447230 Eh
Zero-point correction 0.396309 Eh
Thermal correction to Energy 0.428038 Eh
Thermal correction to Enthalpy 0.428982 Eh
Thermal correction to Gibbs Free Energy 0.325912 Eh
Sum of electronic and zero-point Energies -2254.388163 Eh
Sum of electronic and thermal Energies -2254.356434 Eh
Sum of electronic and thermal Enthalpies -2254.355490 Eh
Sum of electronic and thermal Free Energies -2254.458561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.1153 -3.7250 6.8757 27.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.7215 -264.1985 -204.5764 13.1341 18.3403 9.5669

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