GENERAL INFO

Title: 67A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492863
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H17N5O11P2
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: -2289.52297228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4099 -3.6894 -1.3250 16.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.1128 -277.6199 -209.6834 1.7246 -3.1449 -25.4533

JOB |

Energies

Energy Value Units
SCF Done: -2289.52297228 Eh
Zero-point correction 0.349896 Eh
Thermal correction to Energy 0.379792 Eh
Thermal correction to Enthalpy 0.380736 Eh
Thermal correction to Gibbs Free Energy 0.283759 Eh
Sum of electronic and zero-point Energies -2289.173076 Eh
Sum of electronic and thermal Energies -2289.143180 Eh
Sum of electronic and thermal Enthalpies -2289.142236 Eh
Sum of electronic and thermal Free Energies -2289.239214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4099 -3.6894 -1.3250 16.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.1128 -277.6199 -209.6834 1.7246 -3.1449 -25.4533

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