GENERAL INFO

Title: disfavored_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305663
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: -891.713827400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5909 0.1498 -2.9916 3.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6198 -101.7884 -105.4631 -29.8458 -8.7778 -2.7248

JOB |

Energies

Energy Value Units
SCF Done: -891.713827400 Eh
Zero-point correction 0.244813 Eh
Thermal correction to Energy 0.260817 Eh
Thermal correction to Enthalpy 0.261761 Eh
Thermal correction to Gibbs Free Energy 0.201760 Eh
Sum of electronic and zero-point Energies -891.469015 Eh
Sum of electronic and thermal Energies -891.453011 Eh
Sum of electronic and thermal Enthalpies -891.452067 Eh
Sum of electronic and thermal Free Energies -891.512067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5909 0.1498 -2.9916 3.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6198 -101.7884 -105.4631 -29.8458 -8.7778 -2.7248

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