GENERAL INFO

Title: 000125912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 5 O 4
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: -1309.60164248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3304 3.2376 -4.2668 5.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8912 -169.8493 -153.5247 7.6671 -26.0735 -9.0165

JOB |

Energies

Energy Value Units
SCF Done: -1309.60163396 Eh
Zero-point correction 0.385401 Eh
Thermal correction to Energy 0.409772 Eh
Thermal correction to Enthalpy 0.410716 Eh
Thermal correction to Gibbs Free Energy 0.326686 Eh
Sum of electronic and zero-point Energies -1309.216233 Eh
Sum of electronic and thermal Energies -1309.191862 Eh
Sum of electronic and thermal Enthalpies -1309.190918 Eh
Sum of electronic and thermal Free Energies -1309.274948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3207 -3.3108 4.2134 5.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2144 -169.6450 -153.8986 -7.4932 25.0740 -9.2416

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