GENERAL INFO

Title: 22G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492902
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: -2330.02471008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.1087 4.2521 4.6472 24.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.8691 -301.8988 -222.1606 42.4260 59.9149 16.7169

JOB |

Energies

Energy Value Units
SCF Done: -2330.02471008 Eh
Zero-point correction 0.401192 Eh
Thermal correction to Energy 0.433414 Eh
Thermal correction to Enthalpy 0.434358 Eh
Thermal correction to Gibbs Free Energy 0.332188 Eh
Sum of electronic and zero-point Energies -2329.623518 Eh
Sum of electronic and thermal Energies -2329.591296 Eh
Sum of electronic and thermal Enthalpies -2329.590352 Eh
Sum of electronic and thermal Free Energies -2329.692522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.1087 4.2521 4.6472 24.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.8691 -301.8988 -222.1606 42.4260 59.9149 16.7169

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