GENERAL INFO

Title: 000186694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 3 O 5
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: -885.058707702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7324 -3.9803 -0.0015 5.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8486 -114.8763 -94.5380 -9.7539 0.0035 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -885.058758923 Eh
Zero-point correction 0.138670 Eh
Thermal correction to Energy 0.151026 Eh
Thermal correction to Enthalpy 0.151970 Eh
Thermal correction to Gibbs Free Energy 0.099061 Eh
Sum of electronic and zero-point Energies -884.920089 Eh
Sum of electronic and thermal Energies -884.907733 Eh
Sum of electronic and thermal Enthalpies -884.906789 Eh
Sum of electronic and thermal Free Energies -884.959698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4815 4.2014 0.0015 5.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9311 -113.3605 -94.5391 10.5014 -0.0030 -0.0049

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