GENERAL INFO

Title: 27G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492904
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H22N5O11P2
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2330.47698643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-36.6085 -0.5789 0.0642 36.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3446 -240.8102 -218.0588 22.4605 4.8002 -23.0143

JOB |

Energies

Energy Value Units
SCF Done: -2330.47698643 Eh
Zero-point correction 0.414182 Eh
Thermal correction to Energy 0.446817 Eh
Thermal correction to Enthalpy 0.447761 Eh
Thermal correction to Gibbs Free Energy 0.343308 Eh
Sum of electronic and zero-point Energies -2330.062804 Eh
Sum of electronic and thermal Energies -2330.030169 Eh
Sum of electronic and thermal Enthalpies -2330.029225 Eh
Sum of electronic and thermal Free Energies -2330.133678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-36.6085 -0.5789 0.0642 36.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3446 -240.8102 -218.0588 22.4605 4.8002 -23.0143

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