GENERAL INFO

Title: ts1-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C7H11N2O2
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: -532.820716953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0128 -0.9335 -4.6176 6.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4675 -59.3130 -31.1892 -3.0304 15.2347 1.3843

JOB |

Energies

Energy Value Units
SCF Done: -532.820716953 Eh
Zero-point correction 0.174934 Eh
Thermal correction to Energy 0.189306 Eh
Thermal correction to Enthalpy 0.190250 Eh
Thermal correction to Gibbs Free Energy 0.131713 Eh
Sum of electronic and zero-point Energies -532.645783 Eh
Sum of electronic and thermal Energies -532.631411 Eh
Sum of electronic and thermal Enthalpies -532.630467 Eh
Sum of electronic and thermal Free Energies -532.689004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0128 -0.9335 -4.6176 6.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4675 -59.3130 -31.1892 -3.0304 15.2347 1.3843

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