GENERAL INFO

Title: 09A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492860
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H18N4O11P2
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: -2235.36965297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3972 -9.5993 0.5853 22.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.8967 -257.0182 -191.2924 -39.2187 -19.1757 12.7004

JOB |

Energies

Energy Value Units
SCF Done: -2235.36965297 Eh
Zero-point correction 0.356424 Eh
Thermal correction to Energy 0.385924 Eh
Thermal correction to Enthalpy 0.386868 Eh
Thermal correction to Gibbs Free Energy 0.290168 Eh
Sum of electronic and zero-point Energies -2235.013229 Eh
Sum of electronic and thermal Energies -2234.983729 Eh
Sum of electronic and thermal Enthalpies -2234.982785 Eh
Sum of electronic and thermal Free Energies -2235.079485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3972 -9.5993 0.5853 22.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.8967 -257.0182 -191.2925 -39.2187 -19.1757 12.7004

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