GENERAL INFO

Title: epimer_of_disfavored_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305662
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: -891.712635763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7817 2.4541 -3.3675 4.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3954 -111.8811 -103.7938 -33.5188 -11.4376 3.1715

JOB |

Energies

Energy Value Units
SCF Done: -891.712635763 Eh
Zero-point correction 0.245194 Eh
Thermal correction to Energy 0.261006 Eh
Thermal correction to Enthalpy 0.261950 Eh
Thermal correction to Gibbs Free Energy 0.202432 Eh
Sum of electronic and zero-point Energies -891.467442 Eh
Sum of electronic and thermal Energies -891.451630 Eh
Sum of electronic and thermal Enthalpies -891.450685 Eh
Sum of electronic and thermal Free Energies -891.510204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7817 2.4541 -3.3675 4.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3954 -111.8811 -103.7938 -33.5188 -11.4376 3.1715

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