GENERAL INFO

Title: 34G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492911
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C16H21N5O11P2
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: -2406.19935484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0898 -0.5725 -2.6743 17.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.7327 -318.4170 -249.3457 30.0099 -26.4290 19.1099

JOB |

Energies

Energy Value Units
SCF Done: -2406.19935484 Eh
Zero-point correction 0.413509 Eh
Thermal correction to Energy 0.446526 Eh
Thermal correction to Enthalpy 0.447470 Eh
Thermal correction to Gibbs Free Energy 0.343402 Eh
Sum of electronic and zero-point Energies -2405.785846 Eh
Sum of electronic and thermal Energies -2405.752829 Eh
Sum of electronic and thermal Enthalpies -2405.751885 Eh
Sum of electronic and thermal Free Energies -2405.855952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0898 -0.5725 -2.6743 17.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.7327 -318.4170 -249.3457 30.0099 -26.4290 19.1099

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