GENERAL INFO

Title: 000266915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O2
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: -739.439971959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3324 -4.0273 -0.1269 4.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1537 -86.2369 -94.9442 27.0707 6.5036 -0.0685

JOB |

Energies

Energy Value Units
SCF Done: -739.439978564 Eh
Zero-point correction 0.203657 Eh
Thermal correction to Energy 0.217831 Eh
Thermal correction to Enthalpy 0.218775 Eh
Thermal correction to Gibbs Free Energy 0.160273 Eh
Sum of electronic and zero-point Energies -739.236322 Eh
Sum of electronic and thermal Energies -739.222147 Eh
Sum of electronic and thermal Enthalpies -739.221203 Eh
Sum of electronic and thermal Free Energies -739.279705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2782 -3.9673 -0.8649 4.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3404 -87.3171 -94.4051 -28.0802 -0.3902 2.1524

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