GENERAL INFO

Title: 000242574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O2
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: -530.800907667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4320 -1.4807 2.2936 3.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4682 -56.7606 -63.6286 14.8851 8.7743 4.2067

JOB |

Energies

Energy Value Units
SCF Done: -530.800887933 Eh
Zero-point correction 0.144370 Eh
Thermal correction to Energy 0.154472 Eh
Thermal correction to Enthalpy 0.155416 Eh
Thermal correction to Gibbs Free Energy 0.108694 Eh
Sum of electronic and zero-point Energies -530.656518 Eh
Sum of electronic and thermal Energies -530.646416 Eh
Sum of electronic and thermal Enthalpies -530.645472 Eh
Sum of electronic and thermal Free Energies -530.692194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5188 0.8285 2.5515 3.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3694 -52.7958 -65.8166 14.7077 -4.6943 -2.9608

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