GENERAL INFO

Title: 000291055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O
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: -703.617506646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9865 2.6288 3.5795 5.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2365 -90.5298 -105.4638 -0.1014 -8.4579 -8.6701

JOB |

Energies

Energy Value Units
SCF Done: -703.617504030 Eh
Zero-point correction 0.227628 Eh
Thermal correction to Energy 0.243473 Eh
Thermal correction to Enthalpy 0.244417 Eh
Thermal correction to Gibbs Free Energy 0.182946 Eh
Sum of electronic and zero-point Energies -703.389876 Eh
Sum of electronic and thermal Energies -703.374031 Eh
Sum of electronic and thermal Enthalpies -703.373087 Eh
Sum of electronic and thermal Free Energies -703.434558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6941 3.1143 -3.4192 5.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1144 -91.3785 -103.9281 -1.7807 -6.5072 9.9234

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