GENERAL INFO

Title: 000246812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O3
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: -643.978483374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5960 0.1302 -1.2703 2.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8116 -84.0178 -74.7294 0.8899 -10.4879 -0.7011

JOB |

Energies

Energy Value Units
SCF Done: -643.978487010 Eh
Zero-point correction 0.155795 Eh
Thermal correction to Energy 0.166104 Eh
Thermal correction to Enthalpy 0.167048 Eh
Thermal correction to Gibbs Free Energy 0.120042 Eh
Sum of electronic and zero-point Energies -643.822692 Eh
Sum of electronic and thermal Energies -643.812383 Eh
Sum of electronic and thermal Enthalpies -643.811439 Eh
Sum of electronic and thermal Free Energies -643.858445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6095 -0.0030 -1.2488 2.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2927 -84.0722 -74.9075 0.0473 -10.5092 0.0274

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