GENERAL INFO

Title: 000287110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185081
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: -645.044939843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9537 3.5726 1.8227 4.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6678 -79.4045 -77.2513 -1.0311 -0.6364 4.8755

JOB |

Energies

Energy Value Units
SCF Done: -645.044944725 Eh
Zero-point correction 0.164560 Eh
Thermal correction to Energy 0.175458 Eh
Thermal correction to Enthalpy 0.176402 Eh
Thermal correction to Gibbs Free Energy 0.127164 Eh
Sum of electronic and zero-point Energies -644.880385 Eh
Sum of electronic and thermal Energies -644.869487 Eh
Sum of electronic and thermal Enthalpies -644.868543 Eh
Sum of electronic and thermal Free Energies -644.917780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9395 -3.9079 -0.9333 4.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3896 -73.4129 -83.1103 -0.8979 -0.2735 -2.1040

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