GENERAL INFO

Title: 100G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492924
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H17N5O11P2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2327.62664754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9319 -10.9591 -5.9813 21.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.6774 -281.9777 -214.9594 -50.1684 -42.0630 34.4359

JOB |

Energies

Energy Value Units
SCF Done: -2327.62664754 Eh
Zero-point correction 0.353523 Eh
Thermal correction to Energy 0.385085 Eh
Thermal correction to Enthalpy 0.386029 Eh
Thermal correction to Gibbs Free Energy 0.284751 Eh
Sum of electronic and zero-point Energies -2327.273125 Eh
Sum of electronic and thermal Energies -2327.241562 Eh
Sum of electronic and thermal Enthalpies -2327.240618 Eh
Sum of electronic and thermal Free Energies -2327.341897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9319 -10.9591 -5.9813 21.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.6774 -281.9777 -214.9594 -50.1684 -42.0630 34.4359

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