GENERAL INFO

Title: 000130323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 O 2
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: -679.377065661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6860 -0.4064 0.8232 8.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1200 -77.6058 -82.1752 11.0379 -10.4299 -5.0084

JOB |

Energies

Energy Value Units
SCF Done: -679.377050325 Eh
Zero-point correction 0.182229 Eh
Thermal correction to Energy 0.195646 Eh
Thermal correction to Enthalpy 0.196590 Eh
Thermal correction to Gibbs Free Energy 0.140713 Eh
Sum of electronic and zero-point Energies -679.194821 Eh
Sum of electronic and thermal Energies -679.181404 Eh
Sum of electronic and thermal Enthalpies -679.180460 Eh
Sum of electronic and thermal Free Energies -679.236337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7309 0.2521 0.0406 8.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3540 -72.4756 -85.1346 -14.6182 -0.1645 0.4083

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