GENERAL INFO

Title: 000217946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O2
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: -815.682221548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2228 -3.8203 -0.1427 6.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3089 -98.5262 -100.6934 -5.5665 -0.6656 4.1188

JOB |

Energies

Energy Value Units
SCF Done: -815.682193251 Eh
Zero-point correction 0.219676 Eh
Thermal correction to Energy 0.234342 Eh
Thermal correction to Enthalpy 0.235286 Eh
Thermal correction to Gibbs Free Energy 0.177556 Eh
Sum of electronic and zero-point Energies -815.462517 Eh
Sum of electronic and thermal Energies -815.447851 Eh
Sum of electronic and thermal Enthalpies -815.446907 Eh
Sum of electronic and thermal Free Energies -815.504637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3414 3.6090 -0.5818 6.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5337 -97.0181 -102.2761 6.2340 -0.4438 3.4208

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