GENERAL INFO

Title: 000105108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 5 O 10
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: -1646.26608390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0073 4.0502 0.2601 4.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3319 -182.0028 -175.6507 -3.5301 -2.1845 -6.6259

JOB |

Energies

Energy Value Units
SCF Done: -1646.26609268 Eh
Zero-point correction 0.389117 Eh
Thermal correction to Energy 0.419578 Eh
Thermal correction to Enthalpy 0.420522 Eh
Thermal correction to Gibbs Free Energy 0.324132 Eh
Sum of electronic and zero-point Energies -1645.876976 Eh
Sum of electronic and thermal Energies -1645.846515 Eh
Sum of electronic and thermal Enthalpies -1645.845571 Eh
Sum of electronic and thermal Free Energies -1645.941961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9281 3.2184 2.5039 4.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3706 -173.5884 -183.1804 -4.7158 -2.5876 -4.8099

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