GENERAL INFO

Title: favored_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305667
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C11H13N3O4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -891.746715851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3552 3.3068 -2.8123 6.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7008 -107.6650 -110.6266 -35.3089 2.5262 1.2263

JOB |

Energies

Energy Value Units
SCF Done: -891.746715851 Eh
Zero-point correction 0.245374 Eh
Thermal correction to Energy 0.262526 Eh
Thermal correction to Enthalpy 0.263470 Eh
Thermal correction to Gibbs Free Energy 0.199879 Eh
Sum of electronic and zero-point Energies -891.501342 Eh
Sum of electronic and thermal Energies -891.484190 Eh
Sum of electronic and thermal Enthalpies -891.483245 Eh
Sum of electronic and thermal Free Energies -891.546837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3552 3.3068 -2.8123 6.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7008 -107.6650 -110.6266 -35.3089 2.5262 1.2263

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