GENERAL INFO

Title: 000046389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -658.794464122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9409 2.1655 0.0005 8.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0866 -72.7240 -75.1859 5.0694 0.0046 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -658.794463926 Eh
Zero-point correction 0.120702 Eh
Thermal correction to Energy 0.130842 Eh
Thermal correction to Enthalpy 0.131786 Eh
Thermal correction to Gibbs Free Energy 0.084767 Eh
Sum of electronic and zero-point Energies -658.673762 Eh
Sum of electronic and thermal Energies -658.663622 Eh
Sum of electronic and thermal Enthalpies -658.662677 Eh
Sum of electronic and thermal Free Energies -658.709697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9398 2.1694 0.0005 8.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3258 -72.7248 -75.1859 5.0925 0.0042 -0.0003

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