GENERAL INFO

Title: 000239699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153752
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: -434.593617824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6335 2.9158 0.0030 3.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4027 -61.2294 -59.9693 5.3830 0.0083 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -434.593615979 Eh
Zero-point correction 0.131637 Eh
Thermal correction to Energy 0.139372 Eh
Thermal correction to Enthalpy 0.140317 Eh
Thermal correction to Gibbs Free Energy 0.099585 Eh
Sum of electronic and zero-point Energies -434.461979 Eh
Sum of electronic and thermal Energies -434.454244 Eh
Sum of electronic and thermal Enthalpies -434.453299 Eh
Sum of electronic and thermal Free Energies -434.494031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7894 -2.7669 -0.0030 3.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3607 -61.9350 -59.9691 -3.8252 -0.0076 -0.0028

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