GENERAL INFO

Title: 000002519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194
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: -679.496249738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9247 -0.4452 0.0000 3.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4687 -87.0964 -81.1062 0.2435 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -679.496240218 Eh
Zero-point correction 0.183564 Eh
Thermal correction to Energy 0.196007 Eh
Thermal correction to Enthalpy 0.196951 Eh
Thermal correction to Gibbs Free Energy 0.144970 Eh
Sum of electronic and zero-point Energies -679.312676 Eh
Sum of electronic and thermal Energies -679.300234 Eh
Sum of electronic and thermal Enthalpies -679.299289 Eh
Sum of electronic and thermal Free Energies -679.351270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8945 0.6596 0.0000 3.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2973 -87.0411 -81.1055 -0.5944 0.0014 -0.0007

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