GENERAL INFO

Title: 000121022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92694
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: -566.375521455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -6.7650 0.9904 6.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0901 -75.1792 -69.3070 0.0020 0.0125 0.8416

JOB |

Energies

Energy Value Units
SCF Done: -566.375512849 Eh
Zero-point correction 0.101966 Eh
Thermal correction to Energy 0.112252 Eh
Thermal correction to Enthalpy 0.113197 Eh
Thermal correction to Gibbs Free Energy 0.064926 Eh
Sum of electronic and zero-point Energies -566.273547 Eh
Sum of electronic and thermal Energies -566.263260 Eh
Sum of electronic and thermal Enthalpies -566.262316 Eh
Sum of electronic and thermal Free Energies -566.310587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.8372 0.0012 6.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0897 -75.2347 -69.1888 0.0000 -0.0106 -0.0025

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