GENERAL INFO

Title: 000084686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 1
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: -415.154540987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3616 -3.9662 -0.0001 4.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9356 -47.4413 -52.7583 5.5509 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -415.154548821 Eh
Zero-point correction 0.088992 Eh
Thermal correction to Energy 0.096015 Eh
Thermal correction to Enthalpy 0.096959 Eh
Thermal correction to Gibbs Free Energy 0.057311 Eh
Sum of electronic and zero-point Energies -415.065557 Eh
Sum of electronic and thermal Energies -415.058534 Eh
Sum of electronic and thermal Enthalpies -415.057590 Eh
Sum of electronic and thermal Free Energies -415.097238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2775 3.9941 0.0001 4.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4001 -47.1434 -52.7584 -4.7506 0.0004 0.0000

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