GENERAL INFO

Title: epimer_of_favored_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305664
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C11H13N3O4
Calculation type: Geometry optimization TS
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: -891.718865802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4479 3.0635 -3.5148 6.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0751 -106.0187 -112.2932 -33.8461 -4.5074 1.2630

JOB |

Energies

Energy Value Units
SCF Done: -891.718865802 Eh
Zero-point correction 0.245313 Eh
Thermal correction to Energy 0.261254 Eh
Thermal correction to Enthalpy 0.262198 Eh
Thermal correction to Gibbs Free Energy 0.201869 Eh
Sum of electronic and zero-point Energies -891.473553 Eh
Sum of electronic and thermal Energies -891.457612 Eh
Sum of electronic and thermal Enthalpies -891.456668 Eh
Sum of electronic and thermal Free Energies -891.516997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4479 3.0635 -3.5148 6.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0751 -106.0187 -112.2932 -33.8461 -4.5074 1.2630

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