GENERAL INFO

Title: 022G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492909
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C15H23N5O11P2
Calculation type: Geometry optimization Minimum
Method(s):
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: -2369.29893399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.5313 7.6968 -1.0121 29.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.7491 -301.8438 -206.8800 -56.2365 42.0798 -11.1523

JOB |

Energies

Energy Value Units
SCF Done: -2369.29893399 Eh
Zero-point correction 0.429840 Eh
Thermal correction to Energy 0.463776 Eh
Thermal correction to Enthalpy 0.464721 Eh
Thermal correction to Gibbs Free Energy 0.358442 Eh
Sum of electronic and zero-point Energies -2368.869094 Eh
Sum of electronic and thermal Energies -2368.835157 Eh
Sum of electronic and thermal Enthalpies -2368.834213 Eh
Sum of electronic and thermal Free Energies -2368.940491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.5313 7.6968 -1.0121 29.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.7491 -301.8438 -206.8800 -56.2365 42.0798 -11.1523

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