GENERAL INFO

Title: 000273075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2
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: -644.988012606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8158 1.2015 1.3787 3.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9331 -86.7240 -86.4574 11.2597 12.7813 -1.7712

JOB |

Energies

Energy Value Units
SCF Done: -644.988035178 Eh
Zero-point correction 0.160589 Eh
Thermal correction to Energy 0.173166 Eh
Thermal correction to Enthalpy 0.174110 Eh
Thermal correction to Gibbs Free Energy 0.121000 Eh
Sum of electronic and zero-point Energies -644.827446 Eh
Sum of electronic and thermal Energies -644.814869 Eh
Sum of electronic and thermal Enthalpies -644.813925 Eh
Sum of electronic and thermal Free Energies -644.867035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8935 -1.7023 -0.0124 3.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3333 -89.7181 -84.8430 -15.7287 -0.0571 0.1171

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