GENERAL INFO

Title: 000227309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N6O3
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: -1249.18908063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0004 -8.2762 -5.5155 10.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4821 -145.7555 -152.5550 9.8243 21.1828 19.7951

JOB |

Energies

Energy Value Units
SCF Done: -1249.18905848 Eh
Zero-point correction 0.340516 Eh
Thermal correction to Energy 0.365398 Eh
Thermal correction to Enthalpy 0.366343 Eh
Thermal correction to Gibbs Free Energy 0.280454 Eh
Sum of electronic and zero-point Energies -1248.848543 Eh
Sum of electronic and thermal Energies -1248.823660 Eh
Sum of electronic and thermal Enthalpies -1248.822716 Eh
Sum of electronic and thermal Free Energies -1248.908604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9484 1.0939 -3.8414 10.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1800 -140.5606 -165.3047 -17.0596 -8.5241 21.0335

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