GENERAL INFO

Title: 000251674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O2
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: -570.023169141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4494 -4.7074 0.3809 5.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2579 -65.7549 -73.0275 11.9164 -1.8748 -1.1238

JOB |

Energies

Energy Value Units
SCF Done: -570.023177252 Eh
Zero-point correction 0.172366 Eh
Thermal correction to Energy 0.183511 Eh
Thermal correction to Enthalpy 0.184455 Eh
Thermal correction to Gibbs Free Energy 0.134983 Eh
Sum of electronic and zero-point Energies -569.850811 Eh
Sum of electronic and thermal Energies -569.839666 Eh
Sum of electronic and thermal Enthalpies -569.838722 Eh
Sum of electronic and thermal Free Energies -569.888194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2958 4.8309 -0.0512 5.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5446 -66.0964 -73.0983 12.0931 1.0649 0.8520

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