GENERAL INFO

Title: 000164377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 6 O 2
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: -1171.69592651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8808 9.7104 0.5989 10.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1795 -153.9976 -153.8569 -19.5473 5.2699 -0.3180

JOB |

Energies

Energy Value Units
SCF Done: -1171.69592409 Eh
Zero-point correction 0.292959 Eh
Thermal correction to Energy 0.314092 Eh
Thermal correction to Enthalpy 0.315036 Eh
Thermal correction to Gibbs Free Energy 0.240711 Eh
Sum of electronic and zero-point Energies -1171.402965 Eh
Sum of electronic and thermal Energies -1171.381832 Eh
Sum of electronic and thermal Enthalpies -1171.380888 Eh
Sum of electronic and thermal Free Energies -1171.455213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8598 -9.7395 -0.0425 10.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7478 -154.3973 -153.8516 17.7112 -6.0914 0.0276

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