GENERAL INFO

Title: ts0-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H8NO2
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: -323.841010392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6459 3.1496 -0.1448 3.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2328 -5.2471 -31.6309 0.7158 -0.2794 0.0278

JOB |

Energies

Energy Value Units
SCF Done: -323.841010392 Eh
Zero-point correction 0.111412 Eh
Thermal correction to Energy 0.120229 Eh
Thermal correction to Enthalpy 0.121173 Eh
Thermal correction to Gibbs Free Energy 0.077961 Eh
Sum of electronic and zero-point Energies -323.729598 Eh
Sum of electronic and thermal Energies -323.720781 Eh
Sum of electronic and thermal Enthalpies -323.719837 Eh
Sum of electronic and thermal Free Energies -323.763050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6459 3.1496 -0.1448 3.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2328 -5.2471 -31.6309 0.7158 -0.2794 0.0278

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