GENERAL INFO

Title: 000078467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -566.439977430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1499 7.3745 0.0008 7.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3465 -72.3037 -69.2516 11.8424 -0.0007 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -566.439983684 Eh
Zero-point correction 0.102157 Eh
Thermal correction to Energy 0.112667 Eh
Thermal correction to Enthalpy 0.113611 Eh
Thermal correction to Gibbs Free Energy 0.066205 Eh
Sum of electronic and zero-point Energies -566.337827 Eh
Sum of electronic and thermal Energies -566.327317 Eh
Sum of electronic and thermal Enthalpies -566.326373 Eh
Sum of electronic and thermal Free Energies -566.373779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6305 -7.3490 0.0008 7.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8265 -75.1378 -69.2514 11.4397 0.0007 0.0003

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