GENERAL INFO

Title: ts0-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H10NO3
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: -400.274879893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2931 -0.3626 0.5053 2.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
3.6392 -36.1728 -32.1562 -2.3410 -0.4569 0.9728

JOB |

Energies

Energy Value Units
SCF Done: -400.274879893 Eh
Zero-point correction 0.135928 Eh
Thermal correction to Energy 0.148142 Eh
Thermal correction to Enthalpy 0.149086 Eh
Thermal correction to Gibbs Free Energy 0.095678 Eh
Sum of electronic and zero-point Energies -400.138952 Eh
Sum of electronic and thermal Energies -400.126738 Eh
Sum of electronic and thermal Enthalpies -400.125794 Eh
Sum of electronic and thermal Free Energies -400.179202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2931 -0.3626 0.5053 2.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
3.6392 -36.1728 -32.1562 -2.3410 -0.4569 0.9728

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