GENERAL INFO

Title: 000096671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 O 2
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: -815.538581795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3028 -4.0423 0.0016 9.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7376 -89.0144 -109.6871 -9.9395 0.0108 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -815.538582606 Eh
Zero-point correction 0.217028 Eh
Thermal correction to Energy 0.232008 Eh
Thermal correction to Enthalpy 0.232952 Eh
Thermal correction to Gibbs Free Energy 0.172760 Eh
Sum of electronic and zero-point Energies -815.321554 Eh
Sum of electronic and thermal Energies -815.306575 Eh
Sum of electronic and thermal Enthalpies -815.305631 Eh
Sum of electronic and thermal Free Energies -815.365823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3214 -4.0039 0.0016 9.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5828 -88.9165 -109.6872 -9.4116 0.0107 0.0031

Report data Creative Commons License
This HTML file Creative Commons License