GENERAL INFO

Title: 000011829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 O 2
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: -605.662419396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7605 1.4862 -0.0010 3.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4880 -65.1872 -75.8523 -13.1367 0.0042 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -605.662421162 Eh
Zero-point correction 0.134143 Eh
Thermal correction to Energy 0.142792 Eh
Thermal correction to Enthalpy 0.143736 Eh
Thermal correction to Gibbs Free Energy 0.100021 Eh
Sum of electronic and zero-point Energies -605.528278 Eh
Sum of electronic and thermal Energies -605.519629 Eh
Sum of electronic and thermal Enthalpies -605.518685 Eh
Sum of electronic and thermal Free Energies -605.562400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7640 1.4797 0.0010 3.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0942 -65.0285 -75.8524 12.8787 0.0041 0.0009

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