GENERAL INFO

Title: 1_A_TS_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321471
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H13N2O6
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1025.64335971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4294 -14.0773 3.1001 14.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4187 -134.8229 -118.9145 30.4113 -2.6219 -2.4879

JOB |

Energies

Energy Value Units
SCF Done: -1025.64335971 Eh
Zero-point correction 0.250535 Eh
Thermal correction to Energy 0.268544 Eh
Thermal correction to Enthalpy 0.269488 Eh
Thermal correction to Gibbs Free Energy 0.202061 Eh
Sum of electronic and zero-point Energies -1025.392824 Eh
Sum of electronic and thermal Energies -1025.374816 Eh
Sum of electronic and thermal Enthalpies -1025.373872 Eh
Sum of electronic and thermal Free Energies -1025.441299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4294 -14.0773 3.1001 14.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4187 -134.8229 -118.9145 30.4113 -2.6219 -2.4879

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