GENERAL INFO

Title: 000134093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1193.34928318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4973 0.3885 0.1963 3.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3382 -164.9138 -148.8041 5.9567 35.7056 11.1819

JOB |

Energies

Energy Value Units
SCF Done: -1193.34921995 Eh
Zero-point correction 0.336748 Eh
Thermal correction to Energy 0.359735 Eh
Thermal correction to Enthalpy 0.360679 Eh
Thermal correction to Gibbs Free Energy 0.280523 Eh
Sum of electronic and zero-point Energies -1193.012472 Eh
Sum of electronic and thermal Energies -1192.989485 Eh
Sum of electronic and thermal Enthalpies -1192.988541 Eh
Sum of electronic and thermal Free Energies -1193.068697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1221 -1.4717 0.7147 3.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4421 -173.4376 -135.4566 -2.3723 -30.6879 -14.7555

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