GENERAL INFO

Title: 000269622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O4
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: -795.093372517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6190 0.0004 0.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8938 -85.1447 -93.2834 -0.0036 0.0843 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -795.093372513 Eh
Zero-point correction 0.167079 Eh
Thermal correction to Energy 0.181381 Eh
Thermal correction to Enthalpy 0.182325 Eh
Thermal correction to Gibbs Free Energy 0.123183 Eh
Sum of electronic and zero-point Energies -794.926293 Eh
Sum of electronic and thermal Energies -794.911992 Eh
Sum of electronic and thermal Enthalpies -794.911048 Eh
Sum of electronic and thermal Free Energies -794.970190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6190 0.0002 0.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8938 -85.1242 -93.2833 0.0000 0.0100 0.0001

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