GENERAL INFO

Title: 101G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492928
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: -2330.50981785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-45.2058 -5.9382 -8.4534 46.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0431 -254.4573 -183.0113 4.0618 15.5937 34.9756

JOB |

Energies

Energy Value Units
SCF Done: -2330.50981785 Eh
Zero-point correction 0.416254 Eh
Thermal correction to Energy 0.448711 Eh
Thermal correction to Enthalpy 0.449656 Eh
Thermal correction to Gibbs Free Energy 0.346141 Eh
Sum of electronic and zero-point Energies -2330.093564 Eh
Sum of electronic and thermal Energies -2330.061106 Eh
Sum of electronic and thermal Enthalpies -2330.060162 Eh
Sum of electronic and thermal Free Energies -2330.163676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-45.2058 -5.9382 -8.4534 46.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0431 -254.4573 -183.0113 4.0618 15.5937 34.9756

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