GENERAL INFO

Title: 000268595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164301
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: -434.599731892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2491 -1.0601 0.0632 2.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9423 -57.5491 -57.7207 2.4337 0.3084 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -434.599730221 Eh
Zero-point correction 0.126615 Eh
Thermal correction to Energy 0.135606 Eh
Thermal correction to Enthalpy 0.136550 Eh
Thermal correction to Gibbs Free Energy 0.091532 Eh
Sum of electronic and zero-point Energies -434.473115 Eh
Sum of electronic and thermal Energies -434.464125 Eh
Sum of electronic and thermal Enthalpies -434.463180 Eh
Sum of electronic and thermal Free Energies -434.508199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2018 1.1546 0.0692 2.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0971 -57.9216 -57.7189 3.1469 -0.2793 0.0134

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