GENERAL INFO

Title: 000095091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 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: -1290.09062742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1983 0.2304 -0.2159 4.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6758 -170.3622 -156.0496 5.1381 16.2449 -9.2666

JOB |

Energies

Energy Value Units
SCF Done: -1290.09064983 Eh
Zero-point correction 0.336252 Eh
Thermal correction to Energy 0.362360 Eh
Thermal correction to Enthalpy 0.363305 Eh
Thermal correction to Gibbs Free Energy 0.277284 Eh
Sum of electronic and zero-point Energies -1289.754398 Eh
Sum of electronic and thermal Energies -1289.728289 Eh
Sum of electronic and thermal Enthalpies -1289.727345 Eh
Sum of electronic and thermal Free Energies -1289.813366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1937 0.1148 0.3484 4.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0699 -169.8333 -154.1547 -10.3687 -18.5959 -7.0136

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