GENERAL INFO

Title: 000284554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O6
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: -1198.28880366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9933 0.1973 -3.5216 3.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2252 -134.1935 -142.4574 -7.4056 -7.5356 -1.6362

JOB |

Energies

Energy Value Units
SCF Done: -1198.28885154 Eh
Zero-point correction 0.355520 Eh
Thermal correction to Energy 0.380436 Eh
Thermal correction to Enthalpy 0.381380 Eh
Thermal correction to Gibbs Free Energy 0.298078 Eh
Sum of electronic and zero-point Energies -1197.933331 Eh
Sum of electronic and thermal Energies -1197.908416 Eh
Sum of electronic and thermal Enthalpies -1197.907471 Eh
Sum of electronic and thermal Free Energies -1197.990774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2092 -1.8293 -2.9364 3.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1091 -134.2117 -142.6739 -3.4497 9.6360 -3.4459

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