GENERAL INFO

Title: 02G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492908
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H21N5O11P2
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: -2330.01579996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.1615 -10.2376 0.5414 28.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.3612 -275.8378 -202.5683 52.2986 -45.9679 -13.6240

JOB |

Energies

Energy Value Units
SCF Done: -2330.01579996 Eh
Zero-point correction 0.400759 Eh
Thermal correction to Energy 0.433606 Eh
Thermal correction to Enthalpy 0.434550 Eh
Thermal correction to Gibbs Free Energy 0.330458 Eh
Sum of electronic and zero-point Energies -2329.615041 Eh
Sum of electronic and thermal Energies -2329.582194 Eh
Sum of electronic and thermal Enthalpies -2329.581250 Eh
Sum of electronic and thermal Free Energies -2329.685342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.1615 -10.2376 0.5414 28.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.3612 -275.8378 -202.5683 52.2986 -45.9679 -13.6240

Report data Creative Commons License
This HTML file Creative Commons License