GENERAL INFO

Title: 000088747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56260
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: -530.334625132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6473 0.0718 1.1261 1.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2168 -70.2476 -72.9850 -0.1594 -2.2295 -0.1546

JOB |

Energies

Energy Value Units
SCF Done: -530.334636921 Eh
Zero-point correction 0.200076 Eh
Thermal correction to Energy 0.210120 Eh
Thermal correction to Enthalpy 0.211064 Eh
Thermal correction to Gibbs Free Energy 0.164078 Eh
Sum of electronic and zero-point Energies -530.134561 Eh
Sum of electronic and thermal Energies -530.124517 Eh
Sum of electronic and thermal Enthalpies -530.123573 Eh
Sum of electronic and thermal Free Energies -530.170558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6286 -0.0022 -1.1390 1.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4807 -70.2387 -72.8681 -0.0120 2.3232 0.0010

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