GENERAL INFO

Title: 000035205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -514.298998620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2691 -0.1945 -0.4144 0.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0547 -68.5477 -73.2520 0.1059 -0.3147 -0.3005

JOB |

Energies

Energy Value Units
SCF Done: -514.298954611 Eh
Zero-point correction 0.205700 Eh
Thermal correction to Energy 0.217505 Eh
Thermal correction to Enthalpy 0.218449 Eh
Thermal correction to Gibbs Free Energy 0.166795 Eh
Sum of electronic and zero-point Energies -514.093255 Eh
Sum of electronic and thermal Energies -514.081450 Eh
Sum of electronic and thermal Enthalpies -514.080505 Eh
Sum of electronic and thermal Free Energies -514.132160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2886 0.1607 0.4155 0.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1042 -68.5045 -73.2658 -0.4259 0.3370 -0.3989

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