GENERAL INFO

Title: 000270084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O3
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: -890.835023326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2084 -1.2034 -0.3368 7.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4396 -119.2020 -108.5424 2.3969 1.7390 -1.6021

JOB |

Energies

Energy Value Units
SCF Done: -890.835007209 Eh
Zero-point correction 0.224605 Eh
Thermal correction to Energy 0.239972 Eh
Thermal correction to Enthalpy 0.240916 Eh
Thermal correction to Gibbs Free Energy 0.181821 Eh
Sum of electronic and zero-point Energies -890.610402 Eh
Sum of electronic and thermal Energies -890.595036 Eh
Sum of electronic and thermal Enthalpies -890.594091 Eh
Sum of electronic and thermal Free Energies -890.653186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1524 -1.5288 -0.1686 7.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4132 -118.6754 -108.7076 2.8265 2.4795 -1.7199

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