GENERAL INFO

Title: sm1-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C7H9N2O
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: -456.401770611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1208 5.4360 -1.5886 6.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4541 -47.1989 -49.1205 4.8766 -1.9323 -2.9835

JOB |

Energies

Energy Value Units
SCF Done: -456.401770611 Eh
Zero-point correction 0.154914 Eh
Thermal correction to Energy 0.164537 Eh
Thermal correction to Enthalpy 0.165481 Eh
Thermal correction to Gibbs Free Energy 0.119914 Eh
Sum of electronic and zero-point Energies -456.246857 Eh
Sum of electronic and thermal Energies -456.237234 Eh
Sum of electronic and thermal Enthalpies -456.236290 Eh
Sum of electronic and thermal Free Energies -456.281857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1208 5.4360 -1.5886 6.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4541 -47.1989 -49.1205 4.8766 -1.9323 -2.9835

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