GENERAL INFO

Title: sm6-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H13N2O3
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: -647.337800628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9318 -1.0824 2.4238 6.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9162 -51.5619 -60.6535 -18.3445 6.1366 -3.4416

JOB |

Energies

Energy Value Units
SCF Done: -647.337800628 Eh
Zero-point correction 0.212527 Eh
Thermal correction to Energy 0.227063 Eh
Thermal correction to Enthalpy 0.228007 Eh
Thermal correction to Gibbs Free Energy 0.168722 Eh
Sum of electronic and zero-point Energies -647.125274 Eh
Sum of electronic and thermal Energies -647.110738 Eh
Sum of electronic and thermal Enthalpies -647.109793 Eh
Sum of electronic and thermal Free Energies -647.169078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9318 -1.0824 2.4238 6.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9162 -51.5619 -60.6535 -18.3445 6.1366 -3.4416

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