GENERAL INFO

Title: ts0-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H9N2O2
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: -493.499150831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1397 -0.5165 -3.2971 6.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6619 -52.6850 -38.7994 -1.6205 10.4358 1.8193

JOB |

Energies

Energy Value Units
SCF Done: -493.499150831 Eh
Zero-point correction 0.144785 Eh
Thermal correction to Energy 0.157118 Eh
Thermal correction to Enthalpy 0.158062 Eh
Thermal correction to Gibbs Free Energy 0.104371 Eh
Sum of electronic and zero-point Energies -493.354366 Eh
Sum of electronic and thermal Energies -493.342033 Eh
Sum of electronic and thermal Enthalpies -493.341089 Eh
Sum of electronic and thermal Free Energies -493.394780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1397 -0.5165 -3.2971 6.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6619 -52.6850 -38.7994 -1.6205 10.4358 1.8193

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