GENERAL INFO

Title: 000223451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4
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: -527.908609123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2984 -2.0993 0.3351 2.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9914 -72.6039 -67.3187 -5.8232 1.7483 1.2770

JOB |

Energies

Energy Value Units
SCF Done: -527.908614383 Eh
Zero-point correction 0.152858 Eh
Thermal correction to Energy 0.162309 Eh
Thermal correction to Enthalpy 0.163254 Eh
Thermal correction to Gibbs Free Energy 0.115971 Eh
Sum of electronic and zero-point Energies -527.755757 Eh
Sum of electronic and thermal Energies -527.746305 Eh
Sum of electronic and thermal Enthalpies -527.745361 Eh
Sum of electronic and thermal Free Energies -527.792643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1560 -1.8212 -1.1254 2.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8525 -70.1846 -68.7693 5.4728 4.2537 -2.3352

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