GENERAL INFO

Title: favored_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305665
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: -891.720027549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1085 2.8381 -3.5165 6.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5673 -105.4411 -110.7625 -34.1218 4.1234 -2.9234

JOB |

Energies

Energy Value Units
SCF Done: -891.720027549 Eh
Zero-point correction 0.245100 Eh
Thermal correction to Energy 0.260939 Eh
Thermal correction to Enthalpy 0.261883 Eh
Thermal correction to Gibbs Free Energy 0.201773 Eh
Sum of electronic and zero-point Energies -891.474928 Eh
Sum of electronic and thermal Energies -891.459089 Eh
Sum of electronic and thermal Enthalpies -891.458144 Eh
Sum of electronic and thermal Free Energies -891.518255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1085 2.8381 -3.5165 6.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5673 -105.4411 -110.7625 -34.1217 4.1234 -2.9234

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