GENERAL INFO

Title: 000135763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -739.661294300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2698 1.2201 -0.1136 2.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9323 -93.8222 -87.6597 -2.0977 14.5727 -1.9779

JOB |

Energies

Energy Value Units
SCF Done: -739.661327866 Eh
Zero-point correction 0.219435 Eh
Thermal correction to Energy 0.234436 Eh
Thermal correction to Enthalpy 0.235380 Eh
Thermal correction to Gibbs Free Energy 0.175369 Eh
Sum of electronic and zero-point Energies -739.441893 Eh
Sum of electronic and thermal Energies -739.426892 Eh
Sum of electronic and thermal Enthalpies -739.425948 Eh
Sum of electronic and thermal Free Energies -739.485959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2198 -1.2985 -0.2058 2.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5163 -94.2717 -86.7536 0.3897 -14.9521 0.6486

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