GENERAL INFO

Title: 000039438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26290
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: -530.325661934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6519 -1.7935 -0.0815 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7875 -64.1604 -74.7727 -6.5745 4.6131 -0.0518

JOB |

Energies

Energy Value Units
SCF Done: -530.325649178 Eh
Zero-point correction 0.197657 Eh
Thermal correction to Energy 0.209586 Eh
Thermal correction to Enthalpy 0.210530 Eh
Thermal correction to Gibbs Free Energy 0.157737 Eh
Sum of electronic and zero-point Energies -530.127992 Eh
Sum of electronic and thermal Energies -530.116063 Eh
Sum of electronic and thermal Enthalpies -530.115119 Eh
Sum of electronic and thermal Free Energies -530.167912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6985 1.7452 -0.1452 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9889 -64.4780 -74.8618 -6.0280 -4.4108 -0.2560

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