GENERAL INFO

Title: 000292374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O
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: -665.563839244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0786 -5.9676 -1.3920 6.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2068 -92.6494 -90.1365 7.3377 1.6148 -4.6878

JOB |

Energies

Energy Value Units
SCF Done: -665.563855326 Eh
Zero-point correction 0.223531 Eh
Thermal correction to Energy 0.237882 Eh
Thermal correction to Enthalpy 0.238826 Eh
Thermal correction to Gibbs Free Energy 0.182808 Eh
Sum of electronic and zero-point Energies -665.340324 Eh
Sum of electronic and thermal Energies -665.325973 Eh
Sum of electronic and thermal Enthalpies -665.325029 Eh
Sum of electronic and thermal Free Energies -665.381048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9386 -6.0680 1.0053 6.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8354 -94.2305 -89.4818 -6.3634 1.4751 4.3481

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