GENERAL INFO

Title: ts0-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H10NO2
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: -325.107954386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 -1.4664 -0.4554 1.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
4.2237 -30.2105 -29.1819 2.9292 0.6639 0.5082

JOB |

Energies

Energy Value Units
SCF Done: -325.107954386 Eh
Zero-point correction 0.132079 Eh
Thermal correction to Energy 0.142912 Eh
Thermal correction to Enthalpy 0.143856 Eh
Thermal correction to Gibbs Free Energy 0.095044 Eh
Sum of electronic and zero-point Energies -324.975875 Eh
Sum of electronic and thermal Energies -324.965043 Eh
Sum of electronic and thermal Enthalpies -324.964098 Eh
Sum of electronic and thermal Free Energies -325.012910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 -1.4664 -0.4554 1.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
4.2237 -30.2105 -29.1819 2.9292 0.6639 0.5082

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