GENERAL INFO

Title: 000030492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3
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: -475.014080903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 -0.0207 -0.0529 0.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8565 -59.0040 -69.2527 3.4107 0.2047 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -475.014083011 Eh
Zero-point correction 0.177691 Eh
Thermal correction to Energy 0.187407 Eh
Thermal correction to Enthalpy 0.188351 Eh
Thermal correction to Gibbs Free Energy 0.142138 Eh
Sum of electronic and zero-point Energies -474.836392 Eh
Sum of electronic and thermal Energies -474.826676 Eh
Sum of electronic and thermal Enthalpies -474.825732 Eh
Sum of electronic and thermal Free Energies -474.871945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 0.0188 0.0537 0.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7360 -59.0214 -69.2520 -3.4167 -0.2243 -0.0110

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