GENERAL INFO

Title: 000176501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -699.264482096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4218 -4.6568 3.7310 6.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8843 -64.6196 -81.6787 -6.2839 -13.5533 3.8354

JOB |

Energies

Energy Value Units
SCF Done: -699.264495342 Eh
Zero-point correction 0.169869 Eh
Thermal correction to Energy 0.181639 Eh
Thermal correction to Enthalpy 0.182583 Eh
Thermal correction to Gibbs Free Energy 0.132540 Eh
Sum of electronic and zero-point Energies -699.094626 Eh
Sum of electronic and thermal Energies -699.082856 Eh
Sum of electronic and thermal Enthalpies -699.081912 Eh
Sum of electronic and thermal Free Energies -699.131955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2649 4.7841 3.7104 6.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9436 -65.0943 -82.2839 -7.6789 13.7248 -3.1516

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