GENERAL INFO

Title: 000081845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 N 3 O 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: -773.037515011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8631 -0.0047 -0.0059 0.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7210 -112.9384 -88.6139 -0.0563 0.0051 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -773.037514541 Eh
Zero-point correction 0.133405 Eh
Thermal correction to Energy 0.145407 Eh
Thermal correction to Enthalpy 0.146351 Eh
Thermal correction to Gibbs Free Energy 0.093721 Eh
Sum of electronic and zero-point Energies -772.904110 Eh
Sum of electronic and thermal Energies -772.892107 Eh
Sum of electronic and thermal Enthalpies -772.891163 Eh
Sum of electronic and thermal Free Energies -772.943794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8631 -0.0040 -0.0006 0.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7900 -112.9384 -88.6149 -0.0587 0.0234 -0.0066

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