GENERAL INFO

Title: 19A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492859
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: -2235.38292346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0393 -2.7065 -4.3692 17.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.1422 -271.2756 -196.4283 -8.5807 -46.3832 17.6956

JOB |

Energies

Energy Value Units
SCF Done: -2235.38292346 Eh
Zero-point correction 0.356563 Eh
Thermal correction to Energy 0.385790 Eh
Thermal correction to Enthalpy 0.386734 Eh
Thermal correction to Gibbs Free Energy 0.291028 Eh
Sum of electronic and zero-point Energies -2235.026360 Eh
Sum of electronic and thermal Energies -2234.997133 Eh
Sum of electronic and thermal Enthalpies -2234.996189 Eh
Sum of electronic and thermal Free Energies -2235.091895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0393 -2.7065 -4.3692 17.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.1423 -271.2757 -196.4283 -8.5807 -46.3832 17.6956

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