GENERAL INFO

Title: 000122538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 5 O 6
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: -1267.25139517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9142 3.9417 0.3112 4.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9162 -148.6125 -147.2281 16.1756 -16.8651 -1.7886

JOB |

Energies

Energy Value Units
SCF Done: -1267.25141648 Eh
Zero-point correction 0.316070 Eh
Thermal correction to Energy 0.339800 Eh
Thermal correction to Enthalpy 0.340744 Eh
Thermal correction to Gibbs Free Energy 0.258426 Eh
Sum of electronic and zero-point Energies -1266.935346 Eh
Sum of electronic and thermal Energies -1266.911617 Eh
Sum of electronic and thermal Enthalpies -1266.910673 Eh
Sum of electronic and thermal Free Energies -1266.992990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8081 -3.9749 -0.1300 4.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9444 -149.4566 -147.0494 -14.6841 17.6388 -1.3038

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