GENERAL INFO

Title: 000248524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150508
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: -606.905807826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4719 -4.6181 -2.9627 5.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2354 -72.1532 -76.5798 2.9633 5.4036 3.6199

JOB |

Energies

Energy Value Units
SCF Done: -606.905781001 Eh
Zero-point correction 0.156410 Eh
Thermal correction to Energy 0.167315 Eh
Thermal correction to Enthalpy 0.168259 Eh
Thermal correction to Gibbs Free Energy 0.119739 Eh
Sum of electronic and zero-point Energies -606.749371 Eh
Sum of electronic and thermal Energies -606.738466 Eh
Sum of electronic and thermal Enthalpies -606.737522 Eh
Sum of electronic and thermal Free Energies -606.786042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4933 5.4814 -0.2020 5.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4505 -70.0225 -78.4063 -5.1244 -3.2442 -0.0107

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