GENERAL INFO

Title: 000043352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -699.731960976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6319 -1.3683 -0.4870 2.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5530 -116.4812 -97.2505 2.0954 -0.1890 -2.2009

JOB |

Energies

Energy Value Units
SCF Done: -699.731934235 Eh
Zero-point correction 0.226592 Eh
Thermal correction to Energy 0.242651 Eh
Thermal correction to Enthalpy 0.243595 Eh
Thermal correction to Gibbs Free Energy 0.180392 Eh
Sum of electronic and zero-point Energies -699.505342 Eh
Sum of electronic and thermal Energies -699.489284 Eh
Sum of electronic and thermal Enthalpies -699.488339 Eh
Sum of electronic and thermal Free Energies -699.551542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5836 1.4277 0.4759 2.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1574 -116.0702 -97.2637 -3.6372 0.4636 -2.4885

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