GENERAL INFO

Title: 000118880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 5 O 3
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: -1159.55283866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0838 -3.4309 0.0680 6.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5678 -150.5776 -143.8502 -18.6450 -3.6859 -8.6151

JOB |

Energies

Energy Value Units
SCF Done: -1159.55276822 Eh
Zero-point correction 0.393602 Eh
Thermal correction to Energy 0.416069 Eh
Thermal correction to Enthalpy 0.417013 Eh
Thermal correction to Gibbs Free Energy 0.340756 Eh
Sum of electronic and zero-point Energies -1159.159167 Eh
Sum of electronic and thermal Energies -1159.136699 Eh
Sum of electronic and thermal Enthalpies -1159.135755 Eh
Sum of electronic and thermal Free Energies -1159.212012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8574 -1.7796 0.3734 6.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3853 -134.9407 -146.4583 16.0655 -8.5917 5.8670

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