GENERAL INFO

Title: 000240617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149497
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: -644.986494250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1910 -2.2137 0.4843 3.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7783 -93.1110 -76.3151 7.8468 3.8540 -2.1444

JOB |

Energies

Energy Value Units
SCF Done: -644.986489639 Eh
Zero-point correction 0.161848 Eh
Thermal correction to Energy 0.173267 Eh
Thermal correction to Enthalpy 0.174211 Eh
Thermal correction to Gibbs Free Energy 0.122328 Eh
Sum of electronic and zero-point Energies -644.824642 Eh
Sum of electronic and thermal Energies -644.813223 Eh
Sum of electronic and thermal Enthalpies -644.812279 Eh
Sum of electronic and thermal Free Energies -644.864162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1592 2.2719 -0.3334 3.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6189 -92.9922 -76.6667 -7.3301 -4.3702 -3.3637

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