GENERAL INFO

Title: 531U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492971
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H19N3O14P2
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

JOB |

Energies

Energy Value Units
SCF Done: -2406.90170969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9135 -8.3259 0.3575 17.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1938 -291.7041 -250.8238 12.0387 -2.2626 -7.4245

JOB |

Energies

Energy Value Units
SCF Done: -2406.90170969 Eh
Zero-point correction 0.375342 Eh
Thermal correction to Energy 0.407545 Eh
Thermal correction to Enthalpy 0.408490 Eh
Thermal correction to Gibbs Free Energy 0.307040 Eh
Sum of electronic and zero-point Energies -2406.526368 Eh
Sum of electronic and thermal Energies -2406.494164 Eh
Sum of electronic and thermal Enthalpies -2406.493220 Eh
Sum of electronic and thermal Free Energies -2406.594670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9135 -8.3259 0.3575 17.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1938 -291.7041 -250.8238 12.0387 -2.2626 -7.4245

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