GENERAL INFO

Title: 000230742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140553
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: -530.883820105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0987 3.9550 0.0950 5.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7864 -68.4891 -63.2386 -7.1738 0.1941 0.1392

JOB |

Energies

Energy Value Units
SCF Done: -530.883811183 Eh
Zero-point correction 0.147819 Eh
Thermal correction to Energy 0.156071 Eh
Thermal correction to Enthalpy 0.157015 Eh
Thermal correction to Gibbs Free Energy 0.114406 Eh
Sum of electronic and zero-point Energies -530.735992 Eh
Sum of electronic and thermal Energies -530.727740 Eh
Sum of electronic and thermal Enthalpies -530.726796 Eh
Sum of electronic and thermal Free Energies -530.769405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2205 -3.8258 0.0002 5.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5648 -69.0543 -63.2324 -7.0064 -0.0003 0.0028

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