GENERAL INFO

Title: 000227930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2
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: -606.978131080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4652 0.0292 -0.0240 2.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3730 -86.3090 -76.1873 -0.9977 0.1736 6.2364

JOB |

Energies

Energy Value Units
SCF Done: -606.978132884 Eh
Zero-point correction 0.157830 Eh
Thermal correction to Energy 0.168242 Eh
Thermal correction to Enthalpy 0.169187 Eh
Thermal correction to Gibbs Free Energy 0.121067 Eh
Sum of electronic and zero-point Energies -606.820303 Eh
Sum of electronic and thermal Energies -606.809890 Eh
Sum of electronic and thermal Enthalpies -606.808946 Eh
Sum of electronic and thermal Free Energies -606.857066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4652 0.0289 0.0250 2.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7033 -86.0164 -76.4801 0.9891 0.1868 -6.4633

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