GENERAL INFO

Title: 000185324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111162
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: -530.335751016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2278 -1.0500 -2.2587 4.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4591 -69.6781 -71.4166 -1.6571 -0.5656 2.7656

JOB |

Energies

Energy Value Units
SCF Done: -530.335753764 Eh
Zero-point correction 0.196957 Eh
Thermal correction to Energy 0.209307 Eh
Thermal correction to Enthalpy 0.210251 Eh
Thermal correction to Gibbs Free Energy 0.157869 Eh
Sum of electronic and zero-point Energies -530.138797 Eh
Sum of electronic and thermal Energies -530.126447 Eh
Sum of electronic and thermal Enthalpies -530.125503 Eh
Sum of electronic and thermal Free Energies -530.177885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3661 1.9892 1.0276 4.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1184 -67.9660 -73.3185 -0.0362 -1.2354 -0.1304

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