GENERAL INFO

Title: 000043350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5
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: -700.964245610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3204 -4.6590 0.0265 5.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9941 -112.0870 -98.3560 1.6919 0.6013 0.3936

JOB |

Energies

Energy Value Units
SCF Done: -700.964246130 Eh
Zero-point correction 0.249039 Eh
Thermal correction to Energy 0.265689 Eh
Thermal correction to Enthalpy 0.266633 Eh
Thermal correction to Gibbs Free Energy 0.203370 Eh
Sum of electronic and zero-point Energies -700.715207 Eh
Sum of electronic and thermal Energies -700.698557 Eh
Sum of electronic and thermal Enthalpies -700.697613 Eh
Sum of electronic and thermal Free Energies -700.760877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4754 -4.5766 -0.1459 5.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8983 -112.0770 -98.3827 -3.6498 0.5320 -0.7375

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