GENERAL INFO

Title: 000131432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 5 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: -1346.69909716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9616 -3.8024 2.7939 4.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5439 -155.7257 -153.7798 -8.5033 0.5402 9.2149

JOB |

Energies

Energy Value Units
SCF Done: -1346.69896406 Eh
Zero-point correction 0.383131 Eh
Thermal correction to Energy 0.408550 Eh
Thermal correction to Enthalpy 0.409494 Eh
Thermal correction to Gibbs Free Energy 0.324204 Eh
Sum of electronic and zero-point Energies -1346.315833 Eh
Sum of electronic and thermal Energies -1346.290414 Eh
Sum of electronic and thermal Enthalpies -1346.289470 Eh
Sum of electronic and thermal Free Energies -1346.374760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5535 3.5771 2.8240 4.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8057 -157.5457 -154.2255 -9.6427 0.1318 -9.4618

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