GENERAL INFO

Title: 000146345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 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: -1592.36759016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8011 6.3238 5.3332 8.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3114 -169.2479 -182.7077 5.6746 -28.2567 -4.8560

JOB |

Energies

Energy Value Units
SCF Done: -1592.36763952 Eh
Zero-point correction 0.397060 Eh
Thermal correction to Energy 0.427659 Eh
Thermal correction to Enthalpy 0.428604 Eh
Thermal correction to Gibbs Free Energy 0.330670 Eh
Sum of electronic and zero-point Energies -1591.970579 Eh
Sum of electronic and thermal Energies -1591.939980 Eh
Sum of electronic and thermal Enthalpies -1591.939036 Eh
Sum of electronic and thermal Free Energies -1592.036969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1139 -5.7281 5.9182 8.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5258 -176.2377 -182.6530 18.2563 27.4376 -4.5184

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