GENERAL INFO

Title: 000001861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4
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: -529.160991698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8711 -3.9004 1.1213 4.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8464 -69.4189 -73.9919 -1.8629 0.9611 -1.0758

JOB |

Energies

Energy Value Units
SCF Done: -529.160990593 Eh
Zero-point correction 0.176145 Eh
Thermal correction to Energy 0.186677 Eh
Thermal correction to Enthalpy 0.187622 Eh
Thermal correction to Gibbs Free Energy 0.139634 Eh
Sum of electronic and zero-point Energies -528.984846 Eh
Sum of electronic and thermal Energies -528.974313 Eh
Sum of electronic and thermal Enthalpies -528.973369 Eh
Sum of electronic and thermal Free Energies -529.021356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6117 -4.1053 0.0070 4.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7557 -69.8663 -74.2196 1.5607 -0.0016 0.0076

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