GENERAL INFO

Title: 000270863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O11
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: -1610.81162786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6481 -6.7341 -1.1576 8.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3496 -170.5777 -173.7709 12.0806 4.4909 1.5133

JOB |

Energies

Energy Value Units
SCF Done: -1610.81164192 Eh
Zero-point correction 0.355443 Eh
Thermal correction to Energy 0.386787 Eh
Thermal correction to Enthalpy 0.387731 Eh
Thermal correction to Gibbs Free Energy 0.287146 Eh
Sum of electronic and zero-point Energies -1610.456199 Eh
Sum of electronic and thermal Energies -1610.424855 Eh
Sum of electronic and thermal Enthalpies -1610.423911 Eh
Sum of electronic and thermal Free Energies -1610.524496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8612 6.6502 0.0441 8.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1894 -170.7432 -173.1129 11.3770 -0.3386 -3.2831

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