GENERAL INFO

Title: 000081336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -793.928478970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.4015 0.0008 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9971 -79.4652 -91.1175 -0.0004 0.0131 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -793.928478970 Eh
Zero-point correction 0.147043 Eh
Thermal correction to Energy 0.157712 Eh
Thermal correction to Enthalpy 0.158656 Eh
Thermal correction to Gibbs Free Energy 0.110017 Eh
Sum of electronic and zero-point Energies -793.781436 Eh
Sum of electronic and thermal Energies -793.770767 Eh
Sum of electronic and thermal Enthalpies -793.769823 Eh
Sum of electronic and thermal Free Energies -793.818462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.4015 0.0008 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9971 -79.2811 -91.1175 0.0001 -0.0130 -0.0036

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