GENERAL INFO

Title: sm0-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H9N2O2
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: -493.534235508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7413 6.1067 0.8738 7.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5839 -41.9227 -44.0076 7.4871 5.0861 8.9877

JOB |

Energies

Energy Value Units
SCF Done: -493.534235508 Eh
Zero-point correction 0.151815 Eh
Thermal correction to Energy 0.162290 Eh
Thermal correction to Enthalpy 0.163234 Eh
Thermal correction to Gibbs Free Energy 0.115121 Eh
Sum of electronic and zero-point Energies -493.382420 Eh
Sum of electronic and thermal Energies -493.371946 Eh
Sum of electronic and thermal Enthalpies -493.371002 Eh
Sum of electronic and thermal Free Energies -493.419114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7413 6.1067 0.8738 7.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5839 -41.9227 -44.0076 7.4871 5.0861 8.9877

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