GENERAL INFO

Title: 000271577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171937
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: -795.225418877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1999 -6.6329 0.0009 9.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1307 -92.4419 -92.4295 8.4720 0.0000 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -795.225420269 Eh
Zero-point correction 0.170308 Eh
Thermal correction to Energy 0.183515 Eh
Thermal correction to Enthalpy 0.184460 Eh
Thermal correction to Gibbs Free Energy 0.130250 Eh
Sum of electronic and zero-point Energies -795.055112 Eh
Sum of electronic and thermal Energies -795.041905 Eh
Sum of electronic and thermal Enthalpies -795.040961 Eh
Sum of electronic and thermal Free Energies -795.095170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5878 -6.2479 0.0009 9.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7003 -93.3441 -92.4294 8.8371 0.0003 -0.0004

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