GENERAL INFO

Title: 000097608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62573
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: -530.285309457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5348 -0.4714 2.1108 5.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2521 -73.5014 -71.6378 -0.3198 8.4448 -0.0376

JOB |

Energies

Energy Value Units
SCF Done: -530.285307448 Eh
Zero-point correction 0.194818 Eh
Thermal correction to Energy 0.206927 Eh
Thermal correction to Enthalpy 0.207872 Eh
Thermal correction to Gibbs Free Energy 0.154604 Eh
Sum of electronic and zero-point Energies -530.090489 Eh
Sum of electronic and thermal Energies -530.078380 Eh
Sum of electronic and thermal Enthalpies -530.077436 Eh
Sum of electronic and thermal Free Energies -530.130704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4603 2.2841 0.3644 5.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3609 -72.3304 -73.4150 -7.8195 -3.2885 0.1660

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