GENERAL INFO

Title: 000091890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -568.354015486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9426 -2.4153 -1.2939 8.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1097 -92.5965 -77.5686 8.3334 1.3638 10.5204

JOB |

Energies

Energy Value Units
SCF Done: -568.353965369 Eh
Zero-point correction 0.201990 Eh
Thermal correction to Energy 0.214629 Eh
Thermal correction to Enthalpy 0.215573 Eh
Thermal correction to Gibbs Free Energy 0.161968 Eh
Sum of electronic and zero-point Energies -568.151975 Eh
Sum of electronic and thermal Energies -568.139337 Eh
Sum of electronic and thermal Enthalpies -568.138392 Eh
Sum of electronic and thermal Free Energies -568.191997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0628 1.4218 1.8895 8.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4979 -93.7408 -75.0090 -8.6218 -3.2718 7.6701

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