GENERAL INFO

Title: 000010677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6459
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: -794.022905469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0996 -3.6181 -0.0020 3.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2634 -89.3051 -90.8487 -7.9945 -0.0037 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -794.022897779 Eh
Zero-point correction 0.147220 Eh
Thermal correction to Energy 0.159837 Eh
Thermal correction to Enthalpy 0.160781 Eh
Thermal correction to Gibbs Free Energy 0.105757 Eh
Sum of electronic and zero-point Energies -793.875678 Eh
Sum of electronic and thermal Energies -793.863061 Eh
Sum of electronic and thermal Enthalpies -793.862117 Eh
Sum of electronic and thermal Free Energies -793.917141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1965 3.5871 -0.0013 3.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7106 -88.7192 -90.8486 -7.7504 0.0018 0.0068

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