GENERAL INFO

Title: 000178242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -622.450203792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8342 2.4739 0.7078 5.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0758 -99.7086 -81.1667 -9.8293 -2.1995 -3.8886

JOB |

Energies

Energy Value Units
SCF Done: -622.450220177 Eh
Zero-point correction 0.132434 Eh
Thermal correction to Energy 0.142475 Eh
Thermal correction to Enthalpy 0.143419 Eh
Thermal correction to Gibbs Free Energy 0.096199 Eh
Sum of electronic and zero-point Energies -622.317786 Eh
Sum of electronic and thermal Energies -622.307746 Eh
Sum of electronic and thermal Enthalpies -622.306801 Eh
Sum of electronic and thermal Free Energies -622.354021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6726 -2.6393 0.0039 5.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6025 -100.7257 -80.3747 -9.9414 -0.0092 0.0502

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