GENERAL INFO

Title: 000105700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86665
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: -815.598639832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6388 -2.6618 0.2137 6.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6255 -98.5801 -108.9170 4.8883 2.4360 -0.8666

JOB |

Energies

Energy Value Units
SCF Done: -815.598618996 Eh
Zero-point correction 0.217028 Eh
Thermal correction to Energy 0.232249 Eh
Thermal correction to Enthalpy 0.233193 Eh
Thermal correction to Gibbs Free Energy 0.174236 Eh
Sum of electronic and zero-point Energies -815.381591 Eh
Sum of electronic and thermal Energies -815.366370 Eh
Sum of electronic and thermal Enthalpies -815.365426 Eh
Sum of electronic and thermal Free Energies -815.424383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7050 2.5110 0.2761 6.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3837 -98.4694 -109.2441 3.9482 -1.1692 -0.1656

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