GENERAL INFO

Title: 000074858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 5
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: -503.509149328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9899 -4.0646 0.0001 4.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2995 -50.7259 -62.1386 8.5078 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -503.509156601 Eh
Zero-point correction 0.090155 Eh
Thermal correction to Energy 0.097857 Eh
Thermal correction to Enthalpy 0.098801 Eh
Thermal correction to Gibbs Free Energy 0.057190 Eh
Sum of electronic and zero-point Energies -503.419001 Eh
Sum of electronic and thermal Energies -503.411300 Eh
Sum of electronic and thermal Enthalpies -503.410355 Eh
Sum of electronic and thermal Free Energies -503.451967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2318 -3.9979 0.0001 4.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2287 -52.0606 -62.1388 10.4236 0.0000 0.0000

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