GENERAL INFO

Title: 000014198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 O 6
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: -1328.48722203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0147 -3.5385 0.9653 4.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1894 -165.7759 -152.1245 -1.2643 17.2953 19.1393

JOB |

Energies

Energy Value Units
SCF Done: -1328.48709763 Eh
Zero-point correction 0.360919 Eh
Thermal correction to Energy 0.387681 Eh
Thermal correction to Enthalpy 0.388625 Eh
Thermal correction to Gibbs Free Energy 0.303479 Eh
Sum of electronic and zero-point Energies -1328.126179 Eh
Sum of electronic and thermal Energies -1328.099417 Eh
Sum of electronic and thermal Enthalpies -1328.098472 Eh
Sum of electronic and thermal Free Energies -1328.183618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9507 3.7060 0.3130 4.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9322 -171.5315 -145.7214 -3.4811 -16.3762 -15.7559

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