GENERAL INFO

Title: 000268417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O4
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: -681.105134627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5177 -1.1072 0.0017 1.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7188 -87.3854 -74.0521 -1.2087 0.0018 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -681.105134371 Eh
Zero-point correction 0.151406 Eh
Thermal correction to Energy 0.163718 Eh
Thermal correction to Enthalpy 0.164662 Eh
Thermal correction to Gibbs Free Energy 0.111543 Eh
Sum of electronic and zero-point Energies -680.953728 Eh
Sum of electronic and thermal Energies -680.941417 Eh
Sum of electronic and thermal Enthalpies -680.940473 Eh
Sum of electronic and thermal Free Energies -680.993591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5212 1.1024 0.0017 1.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7385 -87.1222 -74.0521 -1.2481 -0.0023 -0.0116

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