GENERAL INFO

Title: 000046855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 8 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: -1509.04946671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3869 -3.9669 5.0746 9.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1972 -166.7108 -179.4483 21.4192 18.3782 5.7557

JOB |

Energies

Energy Value Units
SCF Done: -1509.04945738 Eh
Zero-point correction 0.363351 Eh
Thermal correction to Energy 0.392049 Eh
Thermal correction to Enthalpy 0.392994 Eh
Thermal correction to Gibbs Free Energy 0.296426 Eh
Sum of electronic and zero-point Energies -1508.686106 Eh
Sum of electronic and thermal Energies -1508.657408 Eh
Sum of electronic and thermal Enthalpies -1508.656464 Eh
Sum of electronic and thermal Free Energies -1508.753031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4407 -2.9538 -5.6635 9.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9191 -165.9390 -181.0550 -25.1671 13.7342 -2.8392

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