GENERAL INFO

Title: 000001326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/948
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: -679.476821511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9425 -5.7125 -0.0008 8.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6849 -98.4835 -81.2269 -8.7417 0.0009 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -679.476811910 Eh
Zero-point correction 0.183506 Eh
Thermal correction to Energy 0.196523 Eh
Thermal correction to Enthalpy 0.197467 Eh
Thermal correction to Gibbs Free Energy 0.143943 Eh
Sum of electronic and zero-point Energies -679.293306 Eh
Sum of electronic and thermal Energies -679.280289 Eh
Sum of electronic and thermal Enthalpies -679.279345 Eh
Sum of electronic and thermal Free Energies -679.332869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3346 5.2746 -0.0008 8.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6402 -100.3998 -81.2264 -5.8036 -0.0017 0.0007

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