GENERAL INFO

Title: 000237056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2
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: -644.981947057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7287 0.5378 0.0018 0.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9073 -76.9250 -81.7259 1.6964 0.0803 4.5273

JOB |

Energies

Energy Value Units
SCF Done: -644.981952501 Eh
Zero-point correction 0.161992 Eh
Thermal correction to Energy 0.173193 Eh
Thermal correction to Enthalpy 0.174137 Eh
Thermal correction to Gibbs Free Energy 0.123617 Eh
Sum of electronic and zero-point Energies -644.819961 Eh
Sum of electronic and thermal Energies -644.808759 Eh
Sum of electronic and thermal Enthalpies -644.807815 Eh
Sum of electronic and thermal Free Energies -644.858336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7668 -0.4815 0.0155 0.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8343 -77.1986 -81.6963 0.6104 -0.6926 -4.5154

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