GENERAL INFO

Title: 000021631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 N 1 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: -736.563098268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1506 -6.8806 0.0001 6.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7600 -77.0294 -75.7108 -0.3076 -0.0085 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -736.563118472 Eh
Zero-point correction 0.100335 Eh
Thermal correction to Energy 0.110193 Eh
Thermal correction to Enthalpy 0.111137 Eh
Thermal correction to Gibbs Free Energy 0.064327 Eh
Sum of electronic and zero-point Energies -736.462784 Eh
Sum of electronic and thermal Energies -736.452925 Eh
Sum of electronic and thermal Enthalpies -736.451981 Eh
Sum of electronic and thermal Free Energies -736.498791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2851 6.8765 0.0001 6.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7180 -76.7578 -75.7110 1.0420 0.0088 0.0037

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