GENERAL INFO

Title: 000087551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55811
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: -664.389240507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3208 -1.1278 2.0706 3.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2212 -90.2605 -85.3723 -5.7429 -0.8289 2.4488

JOB |

Energies

Energy Value Units
SCF Done: -664.389321563 Eh
Zero-point correction 0.202648 Eh
Thermal correction to Energy 0.215170 Eh
Thermal correction to Enthalpy 0.216114 Eh
Thermal correction to Gibbs Free Energy 0.163580 Eh
Sum of electronic and zero-point Energies -664.186674 Eh
Sum of electronic and thermal Energies -664.174152 Eh
Sum of electronic and thermal Enthalpies -664.173208 Eh
Sum of electronic and thermal Free Energies -664.225742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2530 -0.1623 -2.4160 3.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8666 -87.6074 -88.3501 4.9101 0.7168 -3.5810

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