GENERAL INFO

Title: 000080382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -836.196976173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8586 0.9446 0.0295 1.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2981 -93.4441 -119.4884 3.1545 -2.4721 1.9535

JOB |

Energies

Energy Value Units
SCF Done: -836.196974148 Eh
Zero-point correction 0.278495 Eh
Thermal correction to Energy 0.297035 Eh
Thermal correction to Enthalpy 0.297979 Eh
Thermal correction to Gibbs Free Energy 0.231540 Eh
Sum of electronic and zero-point Energies -835.918479 Eh
Sum of electronic and thermal Energies -835.899939 Eh
Sum of electronic and thermal Enthalpies -835.898995 Eh
Sum of electronic and thermal Free Energies -835.965434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9079 0.8979 0.0055 1.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7809 -93.5018 -119.7428 -0.9612 -0.0223 -0.0187

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