GENERAL INFO

Title: 000264620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O3
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: -605.905960714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1376 0.8715 -0.0283 10.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6025 -71.7926 -68.8462 4.4732 0.0972 -0.0278

JOB |

Energies

Energy Value Units
SCF Done: -605.905960219 Eh
Zero-point correction 0.146474 Eh
Thermal correction to Energy 0.155679 Eh
Thermal correction to Enthalpy 0.156623 Eh
Thermal correction to Gibbs Free Energy 0.111638 Eh
Sum of electronic and zero-point Energies -605.759486 Eh
Sum of electronic and thermal Energies -605.750281 Eh
Sum of electronic and thermal Enthalpies -605.749337 Eh
Sum of electronic and thermal Free Energies -605.794322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1378 0.8706 0.0117 10.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5377 -71.8151 -68.8462 -4.6467 0.0807 0.0097

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