GENERAL INFO

Title: sm0-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H7N2O
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: -417.078922118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2430 8.0639 -1.7320 8.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1490 -26.2617 -48.1292 13.6718 -2.6953 -5.4167

JOB |

Energies

Energy Value Units
SCF Done: -417.078922118 Eh
Zero-point correction 0.127043 Eh
Thermal correction to Energy 0.135239 Eh
Thermal correction to Enthalpy 0.136183 Eh
Thermal correction to Gibbs Free Energy 0.092892 Eh
Sum of electronic and zero-point Energies -416.951879 Eh
Sum of electronic and thermal Energies -416.943683 Eh
Sum of electronic and thermal Enthalpies -416.942739 Eh
Sum of electronic and thermal Free Energies -416.986030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2430 8.0639 -1.7320 8.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1490 -26.2617 -48.1292 13.6718 -2.6953 -5.4167

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