GENERAL INFO

Title: 000113361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3
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: -434.577722300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4895 -3.3204 -0.0958 4.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2310 -43.1398 -60.0558 -9.5653 -0.1678 0.8539

JOB |

Energies

Energy Value Units
SCF Done: -434.577735966 Eh
Zero-point correction 0.129942 Eh
Thermal correction to Energy 0.139007 Eh
Thermal correction to Enthalpy 0.139952 Eh
Thermal correction to Gibbs Free Energy 0.095990 Eh
Sum of electronic and zero-point Energies -434.447794 Eh
Sum of electronic and thermal Energies -434.438729 Eh
Sum of electronic and thermal Enthalpies -434.437784 Eh
Sum of electronic and thermal Free Energies -434.481746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7122 -4.0894 0.0155 4.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5418 -65.5918 -60.0927 10.5515 -0.0354 -0.0026

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