GENERAL INFO

Title: 000078707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 O 1
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: -797.008511400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9382 -4.8659 -2.9430 5.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8378 -101.1949 -105.6435 0.6020 7.1457 5.5917

JOB |

Energies

Energy Value Units
SCF Done: -797.008552367 Eh
Zero-point correction 0.253913 Eh
Thermal correction to Energy 0.270686 Eh
Thermal correction to Enthalpy 0.271631 Eh
Thermal correction to Gibbs Free Energy 0.210213 Eh
Sum of electronic and zero-point Energies -796.754640 Eh
Sum of electronic and thermal Energies -796.737866 Eh
Sum of electronic and thermal Enthalpies -796.736922 Eh
Sum of electronic and thermal Free Energies -796.798339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5233 -5.7288 0.3508 5.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0198 -98.3887 -109.9564 1.2189 2.6989 0.4729

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