GENERAL INFO

Title: 000124300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 3 O 1
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: -470.517472766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1395 -4.4532 -0.0007 9.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4963 -54.2393 -59.9799 5.1686 -0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -470.517470972 Eh
Zero-point correction 0.107681 Eh
Thermal correction to Energy 0.114816 Eh
Thermal correction to Enthalpy 0.115760 Eh
Thermal correction to Gibbs Free Energy 0.075956 Eh
Sum of electronic and zero-point Energies -470.409790 Eh
Sum of electronic and thermal Energies -470.402655 Eh
Sum of electronic and thermal Enthalpies -470.401711 Eh
Sum of electronic and thermal Free Energies -470.441515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9443 -4.7926 0.0007 9.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6690 -54.6980 -59.9800 -5.3635 -0.0001 -0.0007

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