GENERAL INFO

Title: 000222552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O
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: -603.135585281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9994 -2.1934 1.6497 4.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0080 -74.0330 -76.5054 -5.3164 7.2347 -5.1415

JOB |

Energies

Energy Value Units
SCF Done: -603.135574550 Eh
Zero-point correction 0.158013 Eh
Thermal correction to Energy 0.168534 Eh
Thermal correction to Enthalpy 0.169478 Eh
Thermal correction to Gibbs Free Energy 0.121938 Eh
Sum of electronic and zero-point Energies -602.977562 Eh
Sum of electronic and thermal Energies -602.967040 Eh
Sum of electronic and thermal Enthalpies -602.966096 Eh
Sum of electronic and thermal Free Energies -603.013637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1377 2.5314 0.0048 4.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0631 -70.5827 -80.6760 -6.6509 -0.0012 0.0306

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