GENERAL INFO

Title: 000022428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 5 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: -808.244180887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9364 3.2168 -0.3257 7.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1521 -109.0249 -104.0727 -14.6027 10.5937 -4.3979

JOB |

Energies

Energy Value Units
SCF Done: -808.244179035 Eh
Zero-point correction 0.158452 Eh
Thermal correction to Energy 0.174598 Eh
Thermal correction to Enthalpy 0.175543 Eh
Thermal correction to Gibbs Free Energy 0.111746 Eh
Sum of electronic and zero-point Energies -808.085727 Eh
Sum of electronic and thermal Energies -808.069581 Eh
Sum of electronic and thermal Enthalpies -808.068637 Eh
Sum of electronic and thermal Free Energies -808.132433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7242 -3.6452 -0.2466 7.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9782 -105.9019 -105.6466 16.1561 -8.5653 -4.8425

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