GENERAL INFO

Title: 000198874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 2
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: -606.867776416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2383 -1.1082 -0.8812 8.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1948 -69.5001 -77.9506 2.6615 -1.0588 -1.9780

JOB |

Energies

Energy Value Units
SCF Done: -606.867774403 Eh
Zero-point correction 0.153732 Eh
Thermal correction to Energy 0.164099 Eh
Thermal correction to Enthalpy 0.165043 Eh
Thermal correction to Gibbs Free Energy 0.116951 Eh
Sum of electronic and zero-point Energies -606.714043 Eh
Sum of electronic and thermal Energies -606.703676 Eh
Sum of electronic and thermal Enthalpies -606.702732 Eh
Sum of electronic and thermal Free Energies -606.750823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2714 -0.9903 -0.6913 8.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2161 -69.8782 -77.6637 2.5934 -0.5450 -2.3339

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