GENERAL INFO

Title: 000290710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182426
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: -434.604329236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5381 -2.4983 0.0021 2.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7378 -47.7710 -60.6820 4.9326 -0.0026 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -434.604347153 Eh
Zero-point correction 0.130555 Eh
Thermal correction to Energy 0.138319 Eh
Thermal correction to Enthalpy 0.139263 Eh
Thermal correction to Gibbs Free Energy 0.098150 Eh
Sum of electronic and zero-point Energies -434.473793 Eh
Sum of electronic and thermal Energies -434.466028 Eh
Sum of electronic and thermal Enthalpies -434.465084 Eh
Sum of electronic and thermal Free Energies -434.506197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7281 -2.4496 0.0021 2.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9246 -48.9091 -60.6821 6.3957 -0.0023 0.0030

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