GENERAL INFO

Title: 000189491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116990
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: -1346.68766160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8517 3.8711 1.2701 4.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4168 -164.1244 -163.7546 23.5231 -6.8664 -9.2738

JOB |

Energies

Energy Value Units
SCF Done: -1346.68762033 Eh
Zero-point correction 0.382302 Eh
Thermal correction to Energy 0.408235 Eh
Thermal correction to Enthalpy 0.409179 Eh
Thermal correction to Gibbs Free Energy 0.322247 Eh
Sum of electronic and zero-point Energies -1346.305318 Eh
Sum of electronic and thermal Energies -1346.279385 Eh
Sum of electronic and thermal Enthalpies -1346.278441 Eh
Sum of electronic and thermal Free Energies -1346.365373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8784 -3.9873 0.8074 4.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0740 -165.0830 -160.6567 23.0838 9.9451 9.5454

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