GENERAL INFO

Title: R-Product_g_(5ca)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291953
Program: Gaussian 16 ES64L-G16RevB.01
Author: Alegre Requena, Juan Vicente
Formula: C15H14N4O5
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1174.66934015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1930 -0.1024 -5.4299 5.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7747 -130.3959 -135.9065 4.9147 -12.7392 6.5476

JOB |

Energies

Energy Value Units
SCF Done: -1174.66934015 Eh
Zero-point correction 0.291429 Eh
Thermal correction to Energy 0.312325 Eh
Thermal correction to Enthalpy 0.313269 Eh
Thermal correction to Gibbs Free Energy 0.236029 Eh
Sum of electronic and zero-point Energies -1174.377911 Eh
Sum of electronic and thermal Energies -1174.357015 Eh
Sum of electronic and thermal Enthalpies -1174.356071 Eh
Sum of electronic and thermal Free Energies -1174.433311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1930 -0.1024 -5.4299 5.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7747 -130.3959 -135.9065 4.9147 -12.7392 6.5476

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