GENERAL INFO

Title: 105G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492930
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C24H35N6O16P2
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3150.03191666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1421 52.1702 -14.1545 56.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-637.1085 -320.2206 -290.4960 -123.7447 53.3657 15.7065

JOB |

Energies

Energy Value Units
SCF Done: -3150.03191666 Eh
Zero-point correction 0.655845 Eh
Thermal correction to Energy 0.703330 Eh
Thermal correction to Enthalpy 0.704274 Eh
Thermal correction to Gibbs Free Energy 0.567713 Eh
Sum of electronic and zero-point Energies -3149.376071 Eh
Sum of electronic and thermal Energies -3149.328587 Eh
Sum of electronic and thermal Enthalpies -3149.327643 Eh
Sum of electronic and thermal Free Energies -3149.464204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1422 52.1702 -14.1545 56.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-637.1085 -320.2206 -290.4960 -123.7447 53.3657 15.7065

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