GENERAL INFO

Title: 000148570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -664.385681810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3581 1.5821 -0.6364 7.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6867 -82.6345 -83.1923 -4.1650 1.3846 -7.4543

JOB |

Energies

Energy Value Units
SCF Done: -664.385672651 Eh
Zero-point correction 0.202694 Eh
Thermal correction to Energy 0.215773 Eh
Thermal correction to Enthalpy 0.216717 Eh
Thermal correction to Gibbs Free Energy 0.163212 Eh
Sum of electronic and zero-point Energies -664.182979 Eh
Sum of electronic and thermal Energies -664.169899 Eh
Sum of electronic and thermal Enthalpies -664.168955 Eh
Sum of electronic and thermal Free Energies -664.222461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3335 1.7359 0.5047 7.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0510 -76.2195 -89.8126 -4.2857 -1.6815 -3.5166

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