GENERAL INFO

Title: 000128826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 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: -1421.44295940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2203 0.9713 2.5334 12.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7899 -145.9513 -157.8332 5.1007 -18.4151 2.5683

JOB |

Energies

Energy Value Units
SCF Done: -1421.44300149 Eh
Zero-point correction 0.337931 Eh
Thermal correction to Energy 0.364001 Eh
Thermal correction to Enthalpy 0.364945 Eh
Thermal correction to Gibbs Free Energy 0.279702 Eh
Sum of electronic and zero-point Energies -1421.105070 Eh
Sum of electronic and thermal Energies -1421.079001 Eh
Sum of electronic and thermal Enthalpies -1421.078057 Eh
Sum of electronic and thermal Free Energies -1421.163300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4328 -0.9223 1.1218 12.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8239 -146.4642 -152.3707 5.5534 8.8153 -2.8486

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