GENERAL INFO

Title: ts0-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H10NO2
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: -363.170309075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4260 -1.2116 -0.8631 2.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
5.7224 -34.5066 -36.0736 1.0309 2.3601 -0.2086

JOB |

Energies

Energy Value Units
SCF Done: -363.170309075 Eh
Zero-point correction 0.136916 Eh
Thermal correction to Energy 0.148515 Eh
Thermal correction to Enthalpy 0.149460 Eh
Thermal correction to Gibbs Free Energy 0.098061 Eh
Sum of electronic and zero-point Energies -363.033393 Eh
Sum of electronic and thermal Energies -363.021794 Eh
Sum of electronic and thermal Enthalpies -363.020850 Eh
Sum of electronic and thermal Free Energies -363.072248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4260 -1.2116 -0.8631 2.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
5.7224 -34.5066 -36.0736 1.0309 2.3601 -0.2086

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