GENERAL INFO

Title: 000027537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18471
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: -815.580730898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4092 -6.2434 0.6104 6.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6864 -110.4139 -104.6403 -14.7166 0.7417 4.8856

JOB |

Energies

Energy Value Units
SCF Done: -815.580735039 Eh
Zero-point correction 0.215383 Eh
Thermal correction to Energy 0.229969 Eh
Thermal correction to Enthalpy 0.230913 Eh
Thermal correction to Gibbs Free Energy 0.173053 Eh
Sum of electronic and zero-point Energies -815.365352 Eh
Sum of electronic and thermal Energies -815.350766 Eh
Sum of electronic and thermal Enthalpies -815.349822 Eh
Sum of electronic and thermal Free Energies -815.407682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5762 6.1657 0.7095 6.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3187 -111.4835 -104.8258 -13.3085 -0.7238 -5.1392

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