GENERAL INFO

Title: 000250853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N5O9
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: -1686.58455266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0320 0.6087 -2.6880 2.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8823 -190.0215 -175.3421 -10.2641 7.4137 1.1120

JOB |

Energies

Energy Value Units
SCF Done: -1686.58454235 Eh
Zero-point correction 0.421153 Eh
Thermal correction to Energy 0.454890 Eh
Thermal correction to Enthalpy 0.455835 Eh
Thermal correction to Gibbs Free Energy 0.351112 Eh
Sum of electronic and zero-point Energies -1686.163390 Eh
Sum of electronic and thermal Energies -1686.129652 Eh
Sum of electronic and thermal Enthalpies -1686.128708 Eh
Sum of electronic and thermal Free Energies -1686.233430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5804 -1.1473 -2.4384 2.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0217 -180.7346 -183.5919 -2.2918 14.0190 1.9659

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