GENERAL INFO

Title: 000231470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -494.863422010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0136 -3.7550 0.8018 6.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8486 -72.1610 -64.7093 3.2648 -2.6001 1.8862

JOB |

Energies

Energy Value Units
SCF Done: -494.863415208 Eh
Zero-point correction 0.163915 Eh
Thermal correction to Energy 0.176515 Eh
Thermal correction to Enthalpy 0.177459 Eh
Thermal correction to Gibbs Free Energy 0.124123 Eh
Sum of electronic and zero-point Energies -494.699500 Eh
Sum of electronic and thermal Energies -494.686900 Eh
Sum of electronic and thermal Enthalpies -494.685956 Eh
Sum of electronic and thermal Free Energies -494.739292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4724 -4.4503 -0.2683 6.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9460 -75.0653 -64.4031 4.8891 -0.3045 -1.4421

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