GENERAL INFO

Title: 000179341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 1
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: -665.616439359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9191 0.4476 -0.1160 1.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9581 -84.1569 -91.5806 -9.5169 -1.1160 0.4589

JOB |

Energies

Energy Value Units
SCF Done: -665.616423473 Eh
Zero-point correction 0.225601 Eh
Thermal correction to Energy 0.239343 Eh
Thermal correction to Enthalpy 0.240287 Eh
Thermal correction to Gibbs Free Energy 0.184947 Eh
Sum of electronic and zero-point Energies -665.390823 Eh
Sum of electronic and thermal Energies -665.377080 Eh
Sum of electronic and thermal Enthalpies -665.376136 Eh
Sum of electronic and thermal Free Energies -665.431476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9734 0.3175 0.1000 1.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4244 -86.6405 -91.5432 7.9850 -1.4955 -0.4646

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