GENERAL INFO

Title: 000286346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O2
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: -777.637763425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5578 0.5172 -3.3197 3.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0007 -93.8786 -104.2055 -7.0893 4.0022 4.7044

JOB |

Energies

Energy Value Units
SCF Done: -777.637794375 Eh
Zero-point correction 0.214295 Eh
Thermal correction to Energy 0.228532 Eh
Thermal correction to Enthalpy 0.229476 Eh
Thermal correction to Gibbs Free Energy 0.172112 Eh
Sum of electronic and zero-point Energies -777.423500 Eh
Sum of electronic and thermal Energies -777.409262 Eh
Sum of electronic and thermal Enthalpies -777.408318 Eh
Sum of electronic and thermal Free Energies -777.465682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2995 -2.6841 2.0743 3.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5278 -104.0484 -93.5049 7.6113 1.8618 7.0297

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