GENERAL INFO

Title: 000193447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 5 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: -845.336758587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0952 6.7898 0.0712 7.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1410 -90.2945 -98.3388 16.6667 0.1849 0.0723

JOB |

Energies

Energy Value Units
SCF Done: -845.336757876 Eh
Zero-point correction 0.160020 Eh
Thermal correction to Energy 0.174491 Eh
Thermal correction to Enthalpy 0.175436 Eh
Thermal correction to Gibbs Free Energy 0.115593 Eh
Sum of electronic and zero-point Energies -845.176738 Eh
Sum of electronic and thermal Energies -845.162266 Eh
Sum of electronic and thermal Enthalpies -845.161322 Eh
Sum of electronic and thermal Free Energies -845.221165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0829 6.7958 0.0012 7.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4978 -89.6969 -98.3394 -16.3232 -0.0043 -0.0020

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