GENERAL INFO

Title: 000134811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4
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: -489.870192122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 -0.0151 -2.9414 2.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6632 -59.6954 -60.0437 -10.1687 0.0280 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -489.870213362 Eh
Zero-point correction 0.147544 Eh
Thermal correction to Energy 0.156423 Eh
Thermal correction to Enthalpy 0.157367 Eh
Thermal correction to Gibbs Free Energy 0.111551 Eh
Sum of electronic and zero-point Energies -489.722669 Eh
Sum of electronic and thermal Energies -489.713791 Eh
Sum of electronic and thermal Enthalpies -489.712847 Eh
Sum of electronic and thermal Free Energies -489.758662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 -0.0626 2.9405 2.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9896 -58.3692 -60.4806 7.7818 0.1358 0.0208

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