GENERAL INFO

Title: 000233312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O6
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: -1197.10346873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3479 -4.1000 0.1639 4.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2459 -102.8621 -151.5203 -0.0737 0.4274 -0.3279

JOB |

Energies

Energy Value Units
SCF Done: -1197.10343631 Eh
Zero-point correction 0.330505 Eh
Thermal correction to Energy 0.355830 Eh
Thermal correction to Enthalpy 0.356775 Eh
Thermal correction to Gibbs Free Energy 0.271525 Eh
Sum of electronic and zero-point Energies -1196.772931 Eh
Sum of electronic and thermal Energies -1196.747606 Eh
Sum of electronic and thermal Enthalpies -1196.746662 Eh
Sum of electronic and thermal Free Energies -1196.831911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8344 -4.2375 0.0127 4.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5237 -103.4468 -151.4651 -2.1772 0.8660 1.2472

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