GENERAL INFO

Title: 50C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492894
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C11H17N3O12P2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2179.06341621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3693 -12.8470 -11.5860 21.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0526 -207.1132 -220.5905 -54.4291 -23.5352 18.1328

JOB |

Energies

Energy Value Units
SCF Done: -2179.06341621 Eh
Zero-point correction 0.330206 Eh
Thermal correction to Energy 0.358790 Eh
Thermal correction to Enthalpy 0.359734 Eh
Thermal correction to Gibbs Free Energy 0.266969 Eh
Sum of electronic and zero-point Energies -2178.733210 Eh
Sum of electronic and thermal Energies -2178.704626 Eh
Sum of electronic and thermal Enthalpies -2178.703682 Eh
Sum of electronic and thermal Free Energies -2178.796448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3693 -12.8470 -11.5860 21.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0526 -207.1132 -220.5905 -54.4291 -23.5352 18.1328

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