GENERAL INFO

Title: 55U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492970
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H15N3O12P2
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: -2215.94742851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3496 -10.5599 -0.6702 11.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.4133 -263.3169 -201.9282 -2.2212 14.9886 0.5544

JOB |

Energies

Energy Value Units
SCF Done: -2215.94742851 Eh
Zero-point correction 0.312512 Eh
Thermal correction to Energy 0.341246 Eh
Thermal correction to Enthalpy 0.342190 Eh
Thermal correction to Gibbs Free Energy 0.246879 Eh
Sum of electronic and zero-point Energies -2215.634916 Eh
Sum of electronic and thermal Energies -2215.606182 Eh
Sum of electronic and thermal Enthalpies -2215.605238 Eh
Sum of electronic and thermal Free Energies -2215.700550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3496 -10.5598 -0.6702 11.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.4133 -263.3169 -201.9282 -2.2212 14.9886 0.5544

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