GENERAL INFO

Title: 103G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492916
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H21N6O11P2
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: -2384.66462444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
41.0899 -2.8288 4.3691 41.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4317 -230.5729 -199.5974 16.9490 14.6031 73.4641

JOB |

Energies

Energy Value Units
SCF Done: -2384.66462444 Eh
Zero-point correction 0.407351 Eh
Thermal correction to Energy 0.440697 Eh
Thermal correction to Enthalpy 0.441641 Eh
Thermal correction to Gibbs Free Energy 0.336476 Eh
Sum of electronic and zero-point Energies -2384.257273 Eh
Sum of electronic and thermal Energies -2384.223927 Eh
Sum of electronic and thermal Enthalpies -2384.222983 Eh
Sum of electronic and thermal Free Energies -2384.328149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
41.0899 -2.8288 4.3691 41.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4317 -230.5729 -199.5974 16.9490 14.6031 73.4642

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