GENERAL INFO

Title: ts6-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H13N2O3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -647.319384381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0387 -0.1039 -1.9707 6.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0158 -60.8051 -39.7818 -10.8600 10.2980 -9.5300

JOB |

Energies

Energy Value Units
SCF Done: -647.319384381 Eh
Zero-point correction 0.210582 Eh
Thermal correction to Energy 0.226463 Eh
Thermal correction to Enthalpy 0.227407 Eh
Thermal correction to Gibbs Free Energy 0.165744 Eh
Sum of electronic and zero-point Energies -647.108802 Eh
Sum of electronic and thermal Energies -647.092922 Eh
Sum of electronic and thermal Enthalpies -647.091978 Eh
Sum of electronic and thermal Free Energies -647.153640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0387 -0.1039 -1.9707 6.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0158 -60.8051 -39.7818 -10.8600 10.2980 -9.5300

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