GENERAL INFO

Title: 000121447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 6 O 5
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: -1286.50096491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1137 5.3413 1.5799 5.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0536 -146.8026 -162.2022 -7.2735 -16.4493 -2.6725

JOB |

Energies

Energy Value Units
SCF Done: -1286.50098905 Eh
Zero-point correction 0.348567 Eh
Thermal correction to Energy 0.377371 Eh
Thermal correction to Enthalpy 0.378315 Eh
Thermal correction to Gibbs Free Energy 0.280483 Eh
Sum of electronic and zero-point Energies -1286.152422 Eh
Sum of electronic and thermal Energies -1286.123618 Eh
Sum of electronic and thermal Enthalpies -1286.122674 Eh
Sum of electronic and thermal Free Energies -1286.220506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9059 -5.2448 1.9842 5.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4345 -145.0819 -162.4730 -5.2884 17.0911 0.6744

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