GENERAL INFO

Title: 000031262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20295
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: -566.491157778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -3.1908 0.8438 3.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8282 -63.4525 -68.0778 -0.0101 0.0029 -1.2616

JOB |

Energies

Energy Value Units
SCF Done: -566.491161057 Eh
Zero-point correction 0.103969 Eh
Thermal correction to Energy 0.112698 Eh
Thermal correction to Enthalpy 0.113642 Eh
Thermal correction to Gibbs Free Energy 0.068919 Eh
Sum of electronic and zero-point Energies -566.387192 Eh
Sum of electronic and thermal Energies -566.378463 Eh
Sum of electronic and thermal Enthalpies -566.377519 Eh
Sum of electronic and thermal Free Energies -566.422242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 3.3005 0.0002 3.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8284 -62.9171 -68.3993 -0.0097 0.0001 0.0161

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