GENERAL INFO

Title: 000162357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 2
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: -851.280914934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3338 -1.8307 0.4881 3.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1036 -89.5398 -104.8542 0.6833 0.0653 -1.6177

JOB |

Energies

Energy Value Units
SCF Done: -851.280916480 Eh
Zero-point correction 0.261463 Eh
Thermal correction to Energy 0.279223 Eh
Thermal correction to Enthalpy 0.280167 Eh
Thermal correction to Gibbs Free Energy 0.214627 Eh
Sum of electronic and zero-point Energies -851.019453 Eh
Sum of electronic and thermal Energies -851.001694 Eh
Sum of electronic and thermal Enthalpies -851.000749 Eh
Sum of electronic and thermal Free Energies -851.066290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3515 1.8338 0.3780 3.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5209 -89.2772 -105.0607 0.6875 -0.4803 0.6859

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