GENERAL INFO

Title: 000231421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140096
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: -739.446390530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2474 -0.8765 0.4118 2.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1781 -96.9916 -95.3845 -3.2890 1.9831 0.5154

JOB |

Energies

Energy Value Units
SCF Done: -739.446406173 Eh
Zero-point correction 0.201203 Eh
Thermal correction to Energy 0.217123 Eh
Thermal correction to Enthalpy 0.218067 Eh
Thermal correction to Gibbs Free Energy 0.155180 Eh
Sum of electronic and zero-point Energies -739.245203 Eh
Sum of electronic and thermal Energies -739.229283 Eh
Sum of electronic and thermal Enthalpies -739.228339 Eh
Sum of electronic and thermal Free Energies -739.291226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1019 1.2534 0.0016 2.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6784 -96.4912 -95.2711 5.7384 -0.0252 0.0318

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