GENERAL INFO

Title: 000000455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -849.116722361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5157 1.4923 3.0726 5.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3293 -99.0077 -99.3551 12.1414 -16.6153 -8.2641

JOB |

Energies

Energy Value Units
SCF Done: -849.116738321 Eh
Zero-point correction 0.231673 Eh
Thermal correction to Energy 0.247909 Eh
Thermal correction to Enthalpy 0.248853 Eh
Thermal correction to Gibbs Free Energy 0.187649 Eh
Sum of electronic and zero-point Energies -848.885066 Eh
Sum of electronic and thermal Energies -848.868830 Eh
Sum of electronic and thermal Enthalpies -848.867885 Eh
Sum of electronic and thermal Free Energies -848.929090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9804 -2.3390 1.3357 5.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8434 -107.7089 -91.4959 -0.7411 17.9851 5.3311

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