GENERAL INFO

Title: 000105525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 O 4
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: -1178.06256084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7414 -1.0340 4.2890 15.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3015 -147.1003 -148.0766 -4.2868 10.5910 -4.3094

JOB |

Energies

Energy Value Units
SCF Done: -1178.06257164 Eh
Zero-point correction 0.351573 Eh
Thermal correction to Energy 0.376033 Eh
Thermal correction to Enthalpy 0.376978 Eh
Thermal correction to Gibbs Free Energy 0.294001 Eh
Sum of electronic and zero-point Energies -1177.710999 Eh
Sum of electronic and thermal Energies -1177.686538 Eh
Sum of electronic and thermal Enthalpies -1177.685594 Eh
Sum of electronic and thermal Free Energies -1177.768571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7284 -4.0735 -1.8079 15.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4899 -142.8130 -151.7141 11.3386 2.6280 -1.4388

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