GENERAL INFO

Title: sm0-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H8NO2
Calculation type: Geometry optimization Minimum
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: -323.859511368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1350 -2.9051 -0.3743 6.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3101 -29.9369 -31.6706 -5.9986 -0.4871 0.0847

JOB |

Energies

Energy Value Units
SCF Done: -323.859511368 Eh
Zero-point correction 0.118017 Eh
Thermal correction to Energy 0.125858 Eh
Thermal correction to Enthalpy 0.126802 Eh
Thermal correction to Gibbs Free Energy 0.085936 Eh
Sum of electronic and zero-point Energies -323.741494 Eh
Sum of electronic and thermal Energies -323.733654 Eh
Sum of electronic and thermal Enthalpies -323.732710 Eh
Sum of electronic and thermal Free Energies -323.773575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1350 -2.9051 -0.3743 6.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3101 -29.9369 -31.6706 -5.9986 -0.4871 0.0847

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