GENERAL INFO

Title: ts0-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H7N2O
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: -417.064984936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4541 6.2838 0.0017 6.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7065 -22.8002 -49.8648 7.2192 -0.0139 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -417.064984936 Eh
Zero-point correction 0.120365 Eh
Thermal correction to Energy 0.129263 Eh
Thermal correction to Enthalpy 0.130207 Eh
Thermal correction to Gibbs Free Energy 0.086229 Eh
Sum of electronic and zero-point Energies -416.944620 Eh
Sum of electronic and thermal Energies -416.935722 Eh
Sum of electronic and thermal Enthalpies -416.934778 Eh
Sum of electronic and thermal Free Energies -416.978756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4541 6.2838 0.0017 6.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7065 -22.8003 -49.8648 7.2192 -0.0139 -0.0048

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