GENERAL INFO

Title: 000095121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61245
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: -701.029668506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6580 1.7368 -0.0014 3.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9749 -97.9657 -96.1426 5.2402 -0.0033 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -701.029677129 Eh
Zero-point correction 0.257300 Eh
Thermal correction to Energy 0.270713 Eh
Thermal correction to Enthalpy 0.271657 Eh
Thermal correction to Gibbs Free Energy 0.216311 Eh
Sum of electronic and zero-point Energies -700.772377 Eh
Sum of electronic and thermal Energies -700.758964 Eh
Sum of electronic and thermal Enthalpies -700.758020 Eh
Sum of electronic and thermal Free Energies -700.813366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6367 -1.7691 0.0003 3.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5109 -98.1556 -96.1425 5.2895 -0.0009 0.0002

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