GENERAL INFO

Title: 000265000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166950
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: -815.571662914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6425 7.2946 -2.2469 8.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8510 -107.8257 -107.9564 -20.6983 4.9012 3.3239

JOB |

Energies

Energy Value Units
SCF Done: -815.571647404 Eh
Zero-point correction 0.213086 Eh
Thermal correction to Energy 0.228929 Eh
Thermal correction to Enthalpy 0.229873 Eh
Thermal correction to Gibbs Free Energy 0.168533 Eh
Sum of electronic and zero-point Energies -815.358561 Eh
Sum of electronic and thermal Energies -815.342718 Eh
Sum of electronic and thermal Enthalpies -815.341774 Eh
Sum of electronic and thermal Free Energies -815.403114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2463 7.8095 0.0071 8.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8424 -111.7884 -106.2623 20.2731 0.0154 -0.0099

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