GENERAL INFO

Title: 000018952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13182
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: -530.316714775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7006 2.9143 1.1492 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3660 -67.3008 -69.7285 -10.6880 -3.7728 6.7290

JOB |

Energies

Energy Value Units
SCF Done: -530.316712965 Eh
Zero-point correction 0.197379 Eh
Thermal correction to Energy 0.209488 Eh
Thermal correction to Enthalpy 0.210432 Eh
Thermal correction to Gibbs Free Energy 0.158008 Eh
Sum of electronic and zero-point Energies -530.119334 Eh
Sum of electronic and thermal Energies -530.107225 Eh
Sum of electronic and thermal Enthalpies -530.106281 Eh
Sum of electronic and thermal Free Energies -530.158705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7452 -3.0177 -0.7447 3.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9182 -61.5571 -75.8365 -9.8584 -2.3181 -1.2412

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