GENERAL INFO

Title: 000278777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175754
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: -644.082875198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9795 2.1871 -0.0705 3.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3875 -92.5662 -72.7390 -5.2001 -0.1449 1.2446

JOB |

Energies

Energy Value Units
SCF Done: -644.082873712 Eh
Zero-point correction 0.155724 Eh
Thermal correction to Energy 0.166917 Eh
Thermal correction to Enthalpy 0.167862 Eh
Thermal correction to Gibbs Free Energy 0.118565 Eh
Sum of electronic and zero-point Energies -643.927150 Eh
Sum of electronic and thermal Energies -643.915956 Eh
Sum of electronic and thermal Enthalpies -643.915012 Eh
Sum of electronic and thermal Free Energies -643.964309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0174 2.1308 -0.1462 3.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4214 -92.7829 -72.8021 -4.7730 -0.0284 1.6178

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