GENERAL INFO

Title: 4C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492881
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: -2143.15171623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5065 9.5475 -13.1425 22.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4550 -228.1192 -211.0101 -50.0172 31.0382 -19.4272

JOB |

Energies

Energy Value Units
SCF Done: -2143.15171623 Eh
Zero-point correction 0.355035 Eh
Thermal correction to Energy 0.383834 Eh
Thermal correction to Enthalpy 0.384778 Eh
Thermal correction to Gibbs Free Energy 0.291382 Eh
Sum of electronic and zero-point Energies -2142.796681 Eh
Sum of electronic and thermal Energies -2142.767883 Eh
Sum of electronic and thermal Enthalpies -2142.766938 Eh
Sum of electronic and thermal Free Energies -2142.860334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5065 9.5475 -13.1425 22.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4550 -228.1192 -211.0101 -50.0172 31.0382 -19.4272

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