GENERAL INFO

Title: 000143194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 4
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: -717.734806820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.7842 -0.0026 1.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6974 -73.2330 -76.4038 0.0029 6.4083 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -717.734801352 Eh
Zero-point correction 0.131923 Eh
Thermal correction to Energy 0.144137 Eh
Thermal correction to Enthalpy 0.145081 Eh
Thermal correction to Gibbs Free Energy 0.092210 Eh
Sum of electronic and zero-point Energies -717.602878 Eh
Sum of electronic and thermal Energies -717.590664 Eh
Sum of electronic and thermal Enthalpies -717.589720 Eh
Sum of electronic and thermal Free Energies -717.642591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.7842 0.0036 1.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5410 -73.2005 -76.5603 -0.0048 6.8813 0.0154

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