GENERAL INFO

Title: 000006547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -530.243666212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0007 -0.0077 0.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0095 -72.6843 -66.7081 21.4553 0.0027 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -530.243742055 Eh
Zero-point correction 0.188345 Eh
Thermal correction to Energy 0.201974 Eh
Thermal correction to Enthalpy 0.202918 Eh
Thermal correction to Gibbs Free Energy 0.147101 Eh
Sum of electronic and zero-point Energies -530.055397 Eh
Sum of electronic and thermal Energies -530.041768 Eh
Sum of electronic and thermal Enthalpies -530.040824 Eh
Sum of electronic and thermal Free Energies -530.096641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0005 0.0077 0.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9534 -76.7393 -66.7086 -23.5531 -0.0026 -0.0019

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