GENERAL INFO

Title: 000008705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8528
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: -434.597020854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1717 -0.1104 -0.0094 1.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3675 -58.9157 -60.9787 2.4912 0.1338 0.0736

JOB |

Energies

Energy Value Units
SCF Done: -434.597024453 Eh
Zero-point correction 0.131348 Eh
Thermal correction to Energy 0.139062 Eh
Thermal correction to Enthalpy 0.140006 Eh
Thermal correction to Gibbs Free Energy 0.098853 Eh
Sum of electronic and zero-point Energies -434.465676 Eh
Sum of electronic and thermal Energies -434.457963 Eh
Sum of electronic and thermal Enthalpies -434.457018 Eh
Sum of electronic and thermal Free Energies -434.498172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1707 0.1200 0.0014 1.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5262 -58.8680 -60.9815 -2.6168 0.0003 0.0023

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