GENERAL INFO

Title: 000187025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1307.45456567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6259 -15.4164 1.6155 15.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2535 -175.0661 -150.7253 38.4660 -2.6912 -16.9411

JOB |

Energies

Energy Value Units
SCF Done: -1307.45449704 Eh
Zero-point correction 0.353891 Eh
Thermal correction to Energy 0.378661 Eh
Thermal correction to Enthalpy 0.379605 Eh
Thermal correction to Gibbs Free Energy 0.299084 Eh
Sum of electronic and zero-point Energies -1307.100606 Eh
Sum of electronic and thermal Energies -1307.075836 Eh
Sum of electronic and thermal Enthalpies -1307.074892 Eh
Sum of electronic and thermal Free Energies -1307.155413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0007 -14.7492 0.6165 15.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8009 -193.0008 -152.8745 23.1161 -3.6474 -17.4503

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