GENERAL INFO

Title: 000175691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 7 O 3
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: -1266.60232177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0131 -1.6858 -0.7359 4.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3695 -147.2800 -160.9104 8.2175 -4.8678 -3.7966

JOB |

Energies

Energy Value Units
SCF Done: -1266.60227566 Eh
Zero-point correction 0.356072 Eh
Thermal correction to Energy 0.381281 Eh
Thermal correction to Enthalpy 0.382225 Eh
Thermal correction to Gibbs Free Energy 0.297142 Eh
Sum of electronic and zero-point Energies -1266.246204 Eh
Sum of electronic and thermal Energies -1266.220995 Eh
Sum of electronic and thermal Enthalpies -1266.220051 Eh
Sum of electronic and thermal Free Energies -1266.305133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0140 -1.7461 0.5743 4.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1961 -148.1728 -159.9786 -8.0856 -5.6064 5.1196

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