GENERAL INFO

Title: 000099679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -696.828827217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5969 -1.5702 -0.1154 5.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1348 -76.6795 -79.3351 8.8697 0.8811 0.2334

JOB |

Energies

Energy Value Units
SCF Done: -696.828823402 Eh
Zero-point correction 0.123664 Eh
Thermal correction to Energy 0.135543 Eh
Thermal correction to Enthalpy 0.136487 Eh
Thermal correction to Gibbs Free Energy 0.084289 Eh
Sum of electronic and zero-point Energies -696.705160 Eh
Sum of electronic and thermal Energies -696.693280 Eh
Sum of electronic and thermal Enthalpies -696.692336 Eh
Sum of electronic and thermal Free Energies -696.744534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6161 -1.5048 -0.0002 5.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9855 -76.8839 -79.3546 -9.1335 0.0163 -0.0216

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