GENERAL INFO

Title: 000254838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N6O2
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: -1097.96648227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 4.1304 -0.0412 4.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8406 -132.3534 -146.5664 0.0275 -17.6355 -0.0191

JOB |

Energies

Energy Value Units
SCF Done: -1097.96652598 Eh
Zero-point correction 0.330131 Eh
Thermal correction to Energy 0.349940 Eh
Thermal correction to Enthalpy 0.350884 Eh
Thermal correction to Gibbs Free Energy 0.280412 Eh
Sum of electronic and zero-point Energies -1097.636395 Eh
Sum of electronic and thermal Energies -1097.616586 Eh
Sum of electronic and thermal Enthalpies -1097.615642 Eh
Sum of electronic and thermal Free Energies -1097.686114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 -4.1304 -0.0436 4.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2342 -133.5263 -149.1663 0.0045 18.6175 0.0335

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