GENERAL INFO

Title: ts6-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337903
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: -400.291715634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 -0.9272 -1.8978 2.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
7.5027 -31.6306 -34.5044 3.7425 0.5637 2.8509

JOB |

Energies

Energy Value Units
SCF Done: -400.291715634 Eh
Zero-point correction 0.138476 Eh
Thermal correction to Energy 0.150823 Eh
Thermal correction to Enthalpy 0.151767 Eh
Thermal correction to Gibbs Free Energy 0.098906 Eh
Sum of electronic and zero-point Energies -400.153240 Eh
Sum of electronic and thermal Energies -400.140893 Eh
Sum of electronic and thermal Enthalpies -400.139948 Eh
Sum of electronic and thermal Free Energies -400.192809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 -0.9272 -1.8978 2.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
7.5027 -31.6305 -34.5044 3.7425 0.5637 2.8509

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