GENERAL INFO

Title: 000289577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183298
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: -606.823466002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4952 -0.9904 -0.0009 2.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4233 -68.9793 -77.9053 -21.0751 0.1091 0.0220

JOB |

Energies

Energy Value Units
SCF Done: -606.823462404 Eh
Zero-point correction 0.152627 Eh
Thermal correction to Energy 0.163438 Eh
Thermal correction to Enthalpy 0.164383 Eh
Thermal correction to Gibbs Free Energy 0.114299 Eh
Sum of electronic and zero-point Energies -606.670836 Eh
Sum of electronic and thermal Energies -606.660024 Eh
Sum of electronic and thermal Enthalpies -606.659080 Eh
Sum of electronic and thermal Free Energies -606.709163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5096 -0.9535 0.0006 2.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6275 -69.5269 -77.9049 -21.3997 -0.0036 0.0011

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