GENERAL INFO

Title: 000130500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 5 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -776.406705115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1081 2.2781 -2.1959 8.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3877 -82.7583 -92.0194 9.5563 11.6153 7.7413

JOB |

Energies

Energy Value Units
SCF Done: -776.406729400 Eh
Zero-point correction 0.266631 Eh
Thermal correction to Energy 0.283910 Eh
Thermal correction to Enthalpy 0.284854 Eh
Thermal correction to Gibbs Free Energy 0.220817 Eh
Sum of electronic and zero-point Energies -776.140099 Eh
Sum of electronic and thermal Energies -776.122819 Eh
Sum of electronic and thermal Enthalpies -776.121875 Eh
Sum of electronic and thermal Free Energies -776.185913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1607 1.3639 -3.4474 8.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9045 -81.9364 -96.5552 1.3488 -3.9457 -0.0105

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