GENERAL INFO

Title: 000162517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3
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: -590.381169202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4189 2.5198 0.8414 2.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0073 -81.9317 -80.9732 -20.6000 -5.6570 -1.6319

JOB |

Energies

Energy Value Units
SCF Done: -590.381140130 Eh
Zero-point correction 0.219551 Eh
Thermal correction to Energy 0.232378 Eh
Thermal correction to Enthalpy 0.233322 Eh
Thermal correction to Gibbs Free Energy 0.178756 Eh
Sum of electronic and zero-point Energies -590.161589 Eh
Sum of electronic and thermal Energies -590.148762 Eh
Sum of electronic and thermal Enthalpies -590.147818 Eh
Sum of electronic and thermal Free Energies -590.202384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4645 -2.3677 1.1881 2.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2495 -82.5053 -81.3392 -19.9973 8.3824 1.8181

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