GENERAL INFO

Title: 000295857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186723
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: -530.839278307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6008 -2.5335 0.3170 5.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8702 -67.3264 -62.9351 8.0440 1.0135 -1.9285

JOB |

Energies

Energy Value Units
SCF Done: -530.839272737 Eh
Zero-point correction 0.144741 Eh
Thermal correction to Energy 0.154718 Eh
Thermal correction to Enthalpy 0.155663 Eh
Thermal correction to Gibbs Free Energy 0.108307 Eh
Sum of electronic and zero-point Energies -530.694532 Eh
Sum of electronic and thermal Energies -530.684554 Eh
Sum of electronic and thermal Enthalpies -530.683610 Eh
Sum of electronic and thermal Free Energies -530.730966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7794 -2.0738 -0.7375 5.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6108 -69.0584 -62.5191 -8.5742 -0.0061 1.1654

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