GENERAL INFO

Title: 000005578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 3
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: -987.685689473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6328 -1.1208 -0.8379 3.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5309 -121.8304 -114.8688 0.2713 -5.8735 0.7954

JOB |

Energies

Energy Value Units
SCF Done: -987.685703580 Eh
Zero-point correction 0.309147 Eh
Thermal correction to Energy 0.330855 Eh
Thermal correction to Enthalpy 0.331799 Eh
Thermal correction to Gibbs Free Energy 0.257264 Eh
Sum of electronic and zero-point Energies -987.376557 Eh
Sum of electronic and thermal Energies -987.354849 Eh
Sum of electronic and thermal Enthalpies -987.353904 Eh
Sum of electronic and thermal Free Energies -987.428440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7614 -0.5360 0.8481 3.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9749 -121.8994 -114.2981 -0.9149 -6.3911 1.0555

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