GENERAL INFO

Title: 000267842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O2
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: -568.800641692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2166 -0.6246 -1.0428 6.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6023 -65.4193 -70.9510 1.1171 -1.2499 -3.2882

JOB |

Energies

Energy Value Units
SCF Done: -568.800653038 Eh
Zero-point correction 0.145537 Eh
Thermal correction to Energy 0.157246 Eh
Thermal correction to Enthalpy 0.158190 Eh
Thermal correction to Gibbs Free Energy 0.106494 Eh
Sum of electronic and zero-point Energies -568.655116 Eh
Sum of electronic and thermal Energies -568.643407 Eh
Sum of electronic and thermal Enthalpies -568.642463 Eh
Sum of electronic and thermal Free Energies -568.694159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2333 -0.7902 0.8042 6.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7356 -66.3998 -69.8049 -0.6260 -0.6001 3.8761

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