GENERAL INFO

Title: 000298494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4
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: -603.967321190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0697 1.2255 4.0722 4.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2041 -82.7997 -81.1066 4.4662 12.2518 -3.4356

JOB |

Energies

Energy Value Units
SCF Done: -603.967338228 Eh
Zero-point correction 0.161260 Eh
Thermal correction to Energy 0.172295 Eh
Thermal correction to Enthalpy 0.173239 Eh
Thermal correction to Gibbs Free Energy 0.122812 Eh
Sum of electronic and zero-point Energies -603.806078 Eh
Sum of electronic and thermal Energies -603.795043 Eh
Sum of electronic and thermal Enthalpies -603.794099 Eh
Sum of electronic and thermal Free Energies -603.844526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1032 3.8754 -1.7300 4.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3824 -79.3591 -84.0357 11.6939 -6.0983 3.3539

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