GENERAL INFO

Title: 5C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492883
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H19N3O11P2
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: -2143.16463431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1275 11.9006 -13.6178 22.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5084 -218.4084 -215.3658 -51.0452 28.4175 -20.2555

JOB |

Energies

Energy Value Units
SCF Done: -2143.16463431 Eh
Zero-point correction 0.354112 Eh
Thermal correction to Energy 0.383111 Eh
Thermal correction to Enthalpy 0.384055 Eh
Thermal correction to Gibbs Free Energy 0.290032 Eh
Sum of electronic and zero-point Energies -2142.810522 Eh
Sum of electronic and thermal Energies -2142.781523 Eh
Sum of electronic and thermal Enthalpies -2142.780579 Eh
Sum of electronic and thermal Free Energies -2142.874602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1275 11.9006 -13.6178 22.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5084 -218.4084 -215.3658 -51.0452 28.4175 -20.2555

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