GENERAL INFO

Title: 000030411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20821
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: -475.037594141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7148 -1.9400 -0.1374 6.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3724 -58.6596 -69.2064 -5.1167 0.0133 0.2969

JOB |

Energies

Energy Value Units
SCF Done: -475.037592269 Eh
Zero-point correction 0.179419 Eh
Thermal correction to Energy 0.190502 Eh
Thermal correction to Enthalpy 0.191446 Eh
Thermal correction to Gibbs Free Energy 0.141133 Eh
Sum of electronic and zero-point Energies -474.858173 Eh
Sum of electronic and thermal Energies -474.847090 Eh
Sum of electronic and thermal Enthalpies -474.846146 Eh
Sum of electronic and thermal Free Energies -474.896460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7115 1.9560 0.0330 6.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0529 -58.7236 -69.2176 -5.5996 -0.0044 -0.0146

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