GENERAL INFO

Title: 000126306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 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: -1044.65748536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9577 -1.4159 2.5069 9.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9396 -135.1210 -124.6732 15.7885 5.5724 -2.4129

JOB |

Energies

Energy Value Units
SCF Done: -1044.65746841 Eh
Zero-point correction 0.295784 Eh
Thermal correction to Energy 0.317078 Eh
Thermal correction to Enthalpy 0.318022 Eh
Thermal correction to Gibbs Free Energy 0.242587 Eh
Sum of electronic and zero-point Energies -1044.361685 Eh
Sum of electronic and thermal Energies -1044.340391 Eh
Sum of electronic and thermal Enthalpies -1044.339447 Eh
Sum of electronic and thermal Free Energies -1044.414881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9370 1.8971 -2.2480 9.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8858 -136.0330 -125.1635 -16.2614 -6.6867 -3.5627

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