GENERAL INFO

Title: 000158485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1400.69362621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1779 3.8379 -1.2181 5.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9808 -171.0530 -174.8236 -20.7818 -32.0821 -8.8520

JOB |

Energies

Energy Value Units
SCF Done: -1400.69353306 Eh
Zero-point correction 0.372195 Eh
Thermal correction to Energy 0.399228 Eh
Thermal correction to Enthalpy 0.400173 Eh
Thermal correction to Gibbs Free Energy 0.313239 Eh
Sum of electronic and zero-point Energies -1400.321338 Eh
Sum of electronic and thermal Energies -1400.294305 Eh
Sum of electronic and thermal Enthalpies -1400.293360 Eh
Sum of electronic and thermal Free Energies -1400.380294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5091 3.3752 1.3951 5.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9672 -169.5163 -175.7958 25.9534 -28.7876 8.4025

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