GENERAL INFO

Title: 66A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492848
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: -2254.79370611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.2082 -2.6550 6.1260 23.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.6646 -285.4094 -223.1569 12.6289 10.0113 9.2192

JOB |

Energies

Energy Value Units
SCF Done: -2254.79370611 Eh
Zero-point correction 0.396719 Eh
Thermal correction to Energy 0.428087 Eh
Thermal correction to Enthalpy 0.429031 Eh
Thermal correction to Gibbs Free Energy 0.327958 Eh
Sum of electronic and zero-point Energies -2254.396987 Eh
Sum of electronic and thermal Energies -2254.365619 Eh
Sum of electronic and thermal Enthalpies -2254.364675 Eh
Sum of electronic and thermal Free Energies -2254.465748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.2082 -2.6550 6.1260 23.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.6646 -285.4094 -223.1569 12.6289 10.0113 9.2192

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