GENERAL INFO

Title: 000072830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -871.469048943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6939 -0.4245 -1.0298 4.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9799 -108.6071 -108.7872 -10.4843 -4.8445 -3.0965

JOB |

Energies

Energy Value Units
SCF Done: -871.469053432 Eh
Zero-point correction 0.183750 Eh
Thermal correction to Energy 0.197883 Eh
Thermal correction to Enthalpy 0.198827 Eh
Thermal correction to Gibbs Free Energy 0.141478 Eh
Sum of electronic and zero-point Energies -871.285304 Eh
Sum of electronic and thermal Energies -871.271170 Eh
Sum of electronic and thermal Enthalpies -871.270226 Eh
Sum of electronic and thermal Free Energies -871.327575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6874 -0.1121 -1.1300 4.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7092 -107.8487 -109.8576 -8.9819 -6.9716 -2.9115

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