GENERAL INFO

Title: 000229090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N6O2
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: -978.975104223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7008 4.2836 0.0169 5.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4610 -116.2160 -121.2628 -6.5815 0.0618 0.0198

JOB |

Energies

Energy Value Units
SCF Done: -978.975103516 Eh
Zero-point correction 0.219534 Eh
Thermal correction to Energy 0.236083 Eh
Thermal correction to Enthalpy 0.237027 Eh
Thermal correction to Gibbs Free Energy 0.172697 Eh
Sum of electronic and zero-point Energies -978.755570 Eh
Sum of electronic and thermal Energies -978.739021 Eh
Sum of electronic and thermal Enthalpies -978.738077 Eh
Sum of electronic and thermal Free Energies -978.802407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7783 -4.2338 0.0071 5.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4689 -116.0765 -121.2628 5.5253 0.0055 -0.0206

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