GENERAL INFO

Title: 000127835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66420
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: -1267.25860559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3668 -1.8022 4.7972 5.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5658 -138.2812 -165.2389 9.7086 8.4326 11.0558

JOB |

Energies

Energy Value Units
SCF Done: -1267.25871469 Eh
Zero-point correction 0.317051 Eh
Thermal correction to Energy 0.340836 Eh
Thermal correction to Enthalpy 0.341780 Eh
Thermal correction to Gibbs Free Energy 0.260714 Eh
Sum of electronic and zero-point Energies -1266.941663 Eh
Sum of electronic and thermal Energies -1266.917879 Eh
Sum of electronic and thermal Enthalpies -1266.916935 Eh
Sum of electronic and thermal Free Energies -1266.998001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5173 5.0609 -0.7232 5.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9948 -167.9888 -137.7875 3.9389 -10.7209 4.6320

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