GENERAL INFO

Title: 000128639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 O 5
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: -1385.95343729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3634 -3.8951 0.6285 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0594 -154.8352 -180.2344 -3.8578 14.4292 9.9632

JOB |

Energies

Energy Value Units
SCF Done: -1385.95345261 Eh
Zero-point correction 0.408963 Eh
Thermal correction to Energy 0.436481 Eh
Thermal correction to Enthalpy 0.437426 Eh
Thermal correction to Gibbs Free Energy 0.347892 Eh
Sum of electronic and zero-point Energies -1385.544489 Eh
Sum of electronic and thermal Energies -1385.516971 Eh
Sum of electronic and thermal Enthalpies -1385.516027 Eh
Sum of electronic and thermal Free Energies -1385.605561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8887 2.6425 -3.1076 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4304 -154.1556 -182.4097 -3.6871 -14.3145 -10.3282

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