GENERAL INFO

Title: 000242013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146541
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: -795.353262658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1009 -3.2879 0.0047 5.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9276 -98.3075 -92.0763 -8.0679 0.0129 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -795.353266569 Eh
Zero-point correction 0.170919 Eh
Thermal correction to Energy 0.183777 Eh
Thermal correction to Enthalpy 0.184722 Eh
Thermal correction to Gibbs Free Energy 0.130868 Eh
Sum of electronic and zero-point Energies -795.182348 Eh
Sum of electronic and thermal Energies -795.169489 Eh
Sum of electronic and thermal Enthalpies -795.168545 Eh
Sum of electronic and thermal Free Energies -795.222399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1399 3.2387 0.0005 5.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2439 -98.6461 -92.0765 7.7686 0.0040 0.0007

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