GENERAL INFO

Title: disfavored_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305666
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: -891.744137420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0879 -0.7094 4.2525 4.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2209 -98.5976 -108.4845 22.1188 -8.1846 3.2529

JOB |

Energies

Energy Value Units
SCF Done: -891.744137420 Eh
Zero-point correction 0.244988 Eh
Thermal correction to Energy 0.262325 Eh
Thermal correction to Enthalpy 0.263269 Eh
Thermal correction to Gibbs Free Energy 0.199179 Eh
Sum of electronic and zero-point Energies -891.499149 Eh
Sum of electronic and thermal Energies -891.481813 Eh
Sum of electronic and thermal Enthalpies -891.480869 Eh
Sum of electronic and thermal Free Energies -891.544959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0879 -0.7094 4.2525 4.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2209 -98.5976 -108.4845 22.1188 -8.1846 3.2529

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