GENERAL INFO

Title: 000269201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O3
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: -813.428958937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4224 -0.1648 0.0049 0.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5310 -114.9534 -98.6462 2.9148 0.0215 -0.0237

JOB |

Energies

Energy Value Units
SCF Done: -813.428963743 Eh
Zero-point correction 0.187087 Eh
Thermal correction to Energy 0.199634 Eh
Thermal correction to Enthalpy 0.200578 Eh
Thermal correction to Gibbs Free Energy 0.147551 Eh
Sum of electronic and zero-point Energies -813.241877 Eh
Sum of electronic and thermal Energies -813.229330 Eh
Sum of electronic and thermal Enthalpies -813.228385 Eh
Sum of electronic and thermal Free Energies -813.281413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4214 0.1673 -0.0051 0.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3925 -115.0090 -98.6463 -2.7155 -0.0241 -0.0116

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