GENERAL INFO

Title: 000012152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -434.547408545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7116 0.0109 1.7568 3.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2753 -51.5882 -60.4103 0.0738 5.8376 0.0288

JOB |

Energies

Energy Value Units
SCF Done: -434.547408714 Eh
Zero-point correction 0.128264 Eh
Thermal correction to Energy 0.136254 Eh
Thermal correction to Enthalpy 0.137198 Eh
Thermal correction to Gibbs Free Energy 0.094191 Eh
Sum of electronic and zero-point Energies -434.419145 Eh
Sum of electronic and thermal Energies -434.411154 Eh
Sum of electronic and thermal Enthalpies -434.410210 Eh
Sum of electronic and thermal Free Energies -434.453218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7210 -0.0194 1.7421 3.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2768 -51.5885 -60.3653 0.1140 -5.7998 -0.0001

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