GENERAL INFO

Title: 000281647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191781
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: -494.948193215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6929 -6.4281 0.3962 7.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6002 -74.1663 -63.9738 5.5431 -0.5206 0.8888

JOB |

Energies

Energy Value Units
SCF Done: -494.948217071 Eh
Zero-point correction 0.169086 Eh
Thermal correction to Energy 0.178214 Eh
Thermal correction to Enthalpy 0.179159 Eh
Thermal correction to Gibbs Free Energy 0.133879 Eh
Sum of electronic and zero-point Energies -494.779131 Eh
Sum of electronic and thermal Energies -494.770003 Eh
Sum of electronic and thermal Enthalpies -494.769058 Eh
Sum of electronic and thermal Free Energies -494.814338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3133 -6.6436 0.0024 7.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2017 -75.2088 -63.9040 -4.7306 0.0038 0.0058

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