GENERAL INFO

Title: 000232192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4
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: -530.383885222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5873 -2.5129 0.0648 2.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1958 -59.3617 -73.5566 -3.1194 0.6019 -0.5832

JOB |

Energies

Energy Value Units
SCF Done: -530.383878034 Eh
Zero-point correction 0.198800 Eh
Thermal correction to Energy 0.210283 Eh
Thermal correction to Enthalpy 0.211228 Eh
Thermal correction to Gibbs Free Energy 0.161553 Eh
Sum of electronic and zero-point Energies -530.185078 Eh
Sum of electronic and thermal Energies -530.173595 Eh
Sum of electronic and thermal Enthalpies -530.172651 Eh
Sum of electronic and thermal Free Energies -530.222325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6097 -2.5080 -0.0469 2.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2792 -59.5808 -73.5898 3.2300 0.3022 0.3383

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