GENERAL INFO

Title: 000150590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 4 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: -792.330591540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0099 -4.7157 -0.0012 5.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7440 -83.3248 -103.1535 -2.0252 -0.0027 0.0249

JOB |

Energies

Energy Value Units
SCF Done: -792.330600424 Eh
Zero-point correction 0.178352 Eh
Thermal correction to Energy 0.190767 Eh
Thermal correction to Enthalpy 0.191711 Eh
Thermal correction to Gibbs Free Energy 0.139254 Eh
Sum of electronic and zero-point Energies -792.152249 Eh
Sum of electronic and thermal Energies -792.139834 Eh
Sum of electronic and thermal Enthalpies -792.138889 Eh
Sum of electronic and thermal Free Energies -792.191346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9648 -4.7441 0.0034 5.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1970 -83.8736 -103.1537 1.9806 -0.0007 -0.0311

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