GENERAL INFO

Title: 000270774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3
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: -434.556547149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3694 -3.0897 -0.0065 3.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3591 -52.7302 -60.1200 -13.0746 -0.0275 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -434.556505063 Eh
Zero-point correction 0.129450 Eh
Thermal correction to Energy 0.138314 Eh
Thermal correction to Enthalpy 0.139258 Eh
Thermal correction to Gibbs Free Energy 0.095369 Eh
Sum of electronic and zero-point Energies -434.427055 Eh
Sum of electronic and thermal Energies -434.418192 Eh
Sum of electronic and thermal Enthalpies -434.417247 Eh
Sum of electronic and thermal Free Energies -434.461136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1735 3.1694 0.0028 3.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6452 -54.6849 -60.1191 -13.4297 -0.0063 -0.0014

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