GENERAL INFO

Title: 000025654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1347.93229245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2390 1.0617 1.4285 2.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0122 -167.3611 -162.0323 10.8623 -6.8592 5.7963

JOB |

Energies

Energy Value Units
SCF Done: -1347.93228137 Eh
Zero-point correction 0.403567 Eh
Thermal correction to Energy 0.431160 Eh
Thermal correction to Enthalpy 0.432104 Eh
Thermal correction to Gibbs Free Energy 0.341769 Eh
Sum of electronic and zero-point Energies -1347.528714 Eh
Sum of electronic and thermal Energies -1347.501122 Eh
Sum of electronic and thermal Enthalpies -1347.500177 Eh
Sum of electronic and thermal Free Energies -1347.590512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2326 -0.3513 -1.7500 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1373 -170.7516 -158.4847 -12.6459 1.4417 1.6587

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