GENERAL INFO

Title: 000225183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O2
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: -949.488732383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8699 -1.0704 0.9741 5.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4377 -121.5108 -120.5406 5.9527 1.8985 0.8757

JOB |

Energies

Energy Value Units
SCF Done: -949.488698829 Eh
Zero-point correction 0.292263 Eh
Thermal correction to Energy 0.311182 Eh
Thermal correction to Enthalpy 0.312126 Eh
Thermal correction to Gibbs Free Energy 0.241573 Eh
Sum of electronic and zero-point Energies -949.196436 Eh
Sum of electronic and thermal Energies -949.177517 Eh
Sum of electronic and thermal Enthalpies -949.176573 Eh
Sum of electronic and thermal Free Energies -949.247126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6448 -2.0566 -0.0940 5.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2132 -120.7776 -119.0110 -0.6187 3.9105 1.7365

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