GENERAL INFO

Title: 000200414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -731.349286796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5961 -5.3673 2.2853 8.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2070 -101.2354 -80.2656 19.6681 -6.0072 5.4750

JOB |

Energies

Energy Value Units
SCF Done: -731.349257098 Eh
Zero-point correction 0.148321 Eh
Thermal correction to Energy 0.160103 Eh
Thermal correction to Enthalpy 0.161047 Eh
Thermal correction to Gibbs Free Energy 0.110029 Eh
Sum of electronic and zero-point Energies -731.200936 Eh
Sum of electronic and thermal Energies -731.189154 Eh
Sum of electronic and thermal Enthalpies -731.188210 Eh
Sum of electronic and thermal Free Energies -731.239228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0656 -7.1731 0.6541 8.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4265 -91.1957 -79.2834 -23.7433 3.0535 2.0841

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