GENERAL INFO

Title: 000227510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5
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: -701.011744302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7379 2.2810 0.0001 2.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8397 -94.0181 -96.6000 14.1627 0.0032 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -701.011752909 Eh
Zero-point correction 0.256915 Eh
Thermal correction to Energy 0.270383 Eh
Thermal correction to Enthalpy 0.271328 Eh
Thermal correction to Gibbs Free Energy 0.216077 Eh
Sum of electronic and zero-point Energies -700.754838 Eh
Sum of electronic and thermal Energies -700.741369 Eh
Sum of electronic and thermal Enthalpies -700.740425 Eh
Sum of electronic and thermal Free Energies -700.795676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7770 -2.2680 0.0012 2.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1779 -94.5743 -96.5998 -14.1271 0.0047 -0.0001

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