GENERAL INFO

Title: 4G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492914
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C15H19N5O11P2
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: -2366.91552500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1490 -2.6448 -0.9508 19.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.0373 -316.0385 -224.8774 -22.7528 8.6840 21.0029

JOB |

Energies

Energy Value Units
SCF Done: -2366.91552500 Eh
Zero-point correction 0.383928 Eh
Thermal correction to Energy 0.415301 Eh
Thermal correction to Enthalpy 0.416246 Eh
Thermal correction to Gibbs Free Energy 0.317137 Eh
Sum of electronic and zero-point Energies -2366.531597 Eh
Sum of electronic and thermal Energies -2366.500224 Eh
Sum of electronic and thermal Enthalpies -2366.499279 Eh
Sum of electronic and thermal Free Energies -2366.598388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1490 -2.6448 -0.9508 19.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.0373 -316.0385 -224.8774 -22.7528 8.6840 21.0029

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