GENERAL INFO

Title: 000236522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O5
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: -1083.85138193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9936 -1.4135 -0.9768 6.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8283 -127.5035 -125.7045 1.9244 -9.8415 -3.6640

JOB |

Energies

Energy Value Units
SCF Done: -1083.85138856 Eh
Zero-point correction 0.321938 Eh
Thermal correction to Energy 0.346338 Eh
Thermal correction to Enthalpy 0.347282 Eh
Thermal correction to Gibbs Free Energy 0.265483 Eh
Sum of electronic and zero-point Energies -1083.529451 Eh
Sum of electronic and thermal Energies -1083.505051 Eh
Sum of electronic and thermal Enthalpies -1083.504107 Eh
Sum of electronic and thermal Free Energies -1083.585905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0300 1.4080 0.7309 6.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6060 -127.4562 -126.9190 -2.5265 9.9788 -3.6221

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