GENERAL INFO

Title: 000247353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7N3O2
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: -736.995813523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4506 -2.5046 -0.9768 3.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4444 -88.3692 -97.3703 7.5142 -12.9437 0.0589

JOB |

Energies

Energy Value Units
SCF Done: -736.995836447 Eh
Zero-point correction 0.156780 Eh
Thermal correction to Energy 0.171256 Eh
Thermal correction to Enthalpy 0.172200 Eh
Thermal correction to Gibbs Free Energy 0.113980 Eh
Sum of electronic and zero-point Energies -736.839057 Eh
Sum of electronic and thermal Energies -736.824580 Eh
Sum of electronic and thermal Enthalpies -736.823636 Eh
Sum of electronic and thermal Free Energies -736.881857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3969 0.4795 2.6740 3.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7807 -92.3129 -91.7865 -10.0413 0.5086 3.6691

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