GENERAL INFO

Title: 000189492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116989
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: -1346.68752133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0528 1.6325 2.5112 5.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2188 -143.1060 -172.1045 24.3147 8.5051 -0.8235

JOB |

Energies

Energy Value Units
SCF Done: -1346.68755520 Eh
Zero-point correction 0.382901 Eh
Thermal correction to Energy 0.408634 Eh
Thermal correction to Enthalpy 0.409578 Eh
Thermal correction to Gibbs Free Energy 0.322839 Eh
Sum of electronic and zero-point Energies -1346.304654 Eh
Sum of electronic and thermal Energies -1346.278921 Eh
Sum of electronic and thermal Enthalpies -1346.277977 Eh
Sum of electronic and thermal Free Energies -1346.364716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9155 1.7575 -2.6417 5.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7206 -143.5607 -172.3466 -24.7164 6.2291 2.9608

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