GENERAL INFO

Title: 000156362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95628
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: -665.589115878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8959 2.9497 1.0637 3.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9293 -87.2389 -89.3139 -10.8207 -4.4612 2.1364

JOB |

Energies

Energy Value Units
SCF Done: -665.589101952 Eh
Zero-point correction 0.228988 Eh
Thermal correction to Energy 0.240857 Eh
Thermal correction to Enthalpy 0.241801 Eh
Thermal correction to Gibbs Free Energy 0.191127 Eh
Sum of electronic and zero-point Energies -665.360113 Eh
Sum of electronic and thermal Energies -665.348245 Eh
Sum of electronic and thermal Enthalpies -665.347301 Eh
Sum of electronic and thermal Free Energies -665.397975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8296 -2.9635 1.1385 3.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0915 -87.8231 -89.3619 -10.5725 4.6316 -1.9149

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