GENERAL INFO

Title: 000023363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -492.493243587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3907 -0.8511 0.0000 1.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2016 -70.1820 -66.0216 -6.2487 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -492.493258783 Eh
Zero-point correction 0.124949 Eh
Thermal correction to Energy 0.132561 Eh
Thermal correction to Enthalpy 0.133505 Eh
Thermal correction to Gibbs Free Energy 0.092526 Eh
Sum of electronic and zero-point Energies -492.368310 Eh
Sum of electronic and thermal Energies -492.360698 Eh
Sum of electronic and thermal Enthalpies -492.359754 Eh
Sum of electronic and thermal Free Energies -492.400733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4104 -0.8181 0.0000 1.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4484 -69.8145 -66.0219 6.6678 -0.0001 0.0001

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