GENERAL INFO

Title: 000035457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1096.89835921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5591 -2.9514 0.8672 4.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4722 -125.6904 -132.5697 -23.6716 -0.6218 -0.8385

JOB |

Energies

Energy Value Units
SCF Done: -1096.89838643 Eh
Zero-point correction 0.307828 Eh
Thermal correction to Energy 0.329039 Eh
Thermal correction to Enthalpy 0.329983 Eh
Thermal correction to Gibbs Free Energy 0.255518 Eh
Sum of electronic and zero-point Energies -1096.590559 Eh
Sum of electronic and thermal Energies -1096.569348 Eh
Sum of electronic and thermal Enthalpies -1096.568404 Eh
Sum of electronic and thermal Free Energies -1096.642868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3460 3.2479 0.6175 4.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9473 -129.6766 -132.5072 -23.3302 0.2310 3.0150

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