GENERAL INFO

Title: 000253689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O2
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: -605.742905375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1970 4.0080 0.0005 4.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8853 -89.9510 -75.8367 10.9754 0.0034 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -605.742903645 Eh
Zero-point correction 0.134821 Eh
Thermal correction to Energy 0.144774 Eh
Thermal correction to Enthalpy 0.145719 Eh
Thermal correction to Gibbs Free Energy 0.099295 Eh
Sum of electronic and zero-point Energies -605.608083 Eh
Sum of electronic and thermal Energies -605.598129 Eh
Sum of electronic and thermal Enthalpies -605.597185 Eh
Sum of electronic and thermal Free Energies -605.643608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2173 -3.9968 -0.0005 4.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3010 -89.8839 -75.8367 -11.4742 -0.0036 -0.0054

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