GENERAL INFO

Title: None4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492927
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H19N5O12P2
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

JOB |

Energies

Energy Value Units
SCF Done: -2365.94990912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.5727 1.4189 5.6952 24.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.8530 -291.5114 -245.5532 -33.4938 -64.0039 -12.6072

JOB |

Energies

Energy Value Units
SCF Done: -2365.94990912 Eh
Zero-point correction 0.378833 Eh
Thermal correction to Energy 0.410529 Eh
Thermal correction to Enthalpy 0.411473 Eh
Thermal correction to Gibbs Free Energy 0.309771 Eh
Sum of electronic and zero-point Energies -2365.571077 Eh
Sum of electronic and thermal Energies -2365.539381 Eh
Sum of electronic and thermal Enthalpies -2365.538436 Eh
Sum of electronic and thermal Free Energies -2365.640138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.5727 1.4189 5.6952 24.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.8530 -291.5114 -245.5532 -33.4938 -64.0039 -12.6072

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