GENERAL INFO

Title: 000295810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N4O
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: -601.883170225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0285 6.4357 0.0920 6.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4834 -67.8334 -75.3167 4.6008 0.3383 0.1387

JOB |

Energies

Energy Value Units
SCF Done: -601.883190340 Eh
Zero-point correction 0.132002 Eh
Thermal correction to Energy 0.144017 Eh
Thermal correction to Enthalpy 0.144961 Eh
Thermal correction to Gibbs Free Energy 0.093782 Eh
Sum of electronic and zero-point Energies -601.751188 Eh
Sum of electronic and thermal Energies -601.739173 Eh
Sum of electronic and thermal Enthalpies -601.738229 Eh
Sum of electronic and thermal Free Energies -601.789408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7525 -6.4744 -0.0013 6.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9772 -70.1169 -75.3147 5.4892 0.0020 -0.0028

Report data Creative Commons License
This HTML file Creative Commons License