GENERAL INFO

Title: 000011803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6925
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: -793.931967363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0010 -0.0016 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2782 -78.1163 -91.0457 -10.5120 0.0010 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -793.931967777 Eh
Zero-point correction 0.147151 Eh
Thermal correction to Energy 0.157782 Eh
Thermal correction to Enthalpy 0.158727 Eh
Thermal correction to Gibbs Free Energy 0.110147 Eh
Sum of electronic and zero-point Energies -793.784816 Eh
Sum of electronic and thermal Energies -793.774185 Eh
Sum of electronic and thermal Enthalpies -793.773241 Eh
Sum of electronic and thermal Free Energies -793.821821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0010 0.0016 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2073 -78.1871 -91.0457 10.6728 0.0010 -0.0024

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