GENERAL INFO

Title: 000254576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157202
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: -434.591660778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8934 4.3702 -0.0017 5.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3491 -53.5186 -60.7862 -9.9062 0.0034 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -434.591673832 Eh
Zero-point correction 0.130009 Eh
Thermal correction to Energy 0.137805 Eh
Thermal correction to Enthalpy 0.138749 Eh
Thermal correction to Gibbs Free Energy 0.097483 Eh
Sum of electronic and zero-point Energies -434.461665 Eh
Sum of electronic and thermal Energies -434.453869 Eh
Sum of electronic and thermal Enthalpies -434.452925 Eh
Sum of electronic and thermal Free Energies -434.494190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2160 4.8903 0.0017 5.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8378 -56.3930 -60.7867 10.6463 0.0036 -0.0014

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