GENERAL INFO

Title: 000267105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N9O5
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: -1603.61581140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0672 -1.8445 0.6739 1.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6776 -223.1817 -189.1276 0.9524 4.7474 8.0503

JOB |

Energies

Energy Value Units
SCF Done: -1603.61577067 Eh
Zero-point correction 0.410807 Eh
Thermal correction to Energy 0.441117 Eh
Thermal correction to Enthalpy 0.442061 Eh
Thermal correction to Gibbs Free Energy 0.346190 Eh
Sum of electronic and zero-point Energies -1603.204964 Eh
Sum of electronic and thermal Energies -1603.174654 Eh
Sum of electronic and thermal Enthalpies -1603.173709 Eh
Sum of electronic and thermal Free Energies -1603.269580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 1.9513 0.2285 1.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2399 -224.5514 -186.7657 0.0096 -0.0208 0.6739

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