GENERAL INFO

Title: 000051920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 5 O 4
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: -1155.11359502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5107 -3.2880 4.4177 6.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2903 -141.5322 -141.5959 1.0049 -1.9396 -1.6873

JOB |

Energies

Energy Value Units
SCF Done: -1155.11354188 Eh
Zero-point correction 0.315549 Eh
Thermal correction to Energy 0.338784 Eh
Thermal correction to Enthalpy 0.339728 Eh
Thermal correction to Gibbs Free Energy 0.258473 Eh
Sum of electronic and zero-point Energies -1154.797993 Eh
Sum of electronic and thermal Energies -1154.774758 Eh
Sum of electronic and thermal Enthalpies -1154.773813 Eh
Sum of electronic and thermal Free Energies -1154.855069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2530 -5.6169 -0.0830 6.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5643 -139.6199 -143.1456 3.7863 1.1409 0.0840

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