GENERAL INFO

Title: 1G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492900
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H19N5O11P2
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: -2290.74014987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.9273 -1.4568 -7.5492 20.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.1198 -277.9757 -201.0461 9.0666 -55.4941 11.7873

JOB |

Energies

Energy Value Units
SCF Done: -2290.74014987 Eh
Zero-point correction 0.372920 Eh
Thermal correction to Energy 0.403624 Eh
Thermal correction to Enthalpy 0.404569 Eh
Thermal correction to Gibbs Free Energy 0.303146 Eh
Sum of electronic and zero-point Energies -2290.367230 Eh
Sum of electronic and thermal Energies -2290.336525 Eh
Sum of electronic and thermal Enthalpies -2290.335581 Eh
Sum of electronic and thermal Free Energies -2290.437003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.9273 -1.4568 -7.5492 20.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.1198 -277.9757 -201.0461 9.0666 -55.4941 11.7873

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