GENERAL INFO

Title: 000001970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 7 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: -1380.94896588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2689 0.7030 0.5038 0.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6024 -167.2997 -164.3070 19.9549 11.7032 -8.4054

JOB |

Energies

Energy Value Units
SCF Done: -1380.94898339 Eh
Zero-point correction 0.389389 Eh
Thermal correction to Energy 0.416293 Eh
Thermal correction to Enthalpy 0.417237 Eh
Thermal correction to Gibbs Free Energy 0.327559 Eh
Sum of electronic and zero-point Energies -1380.559594 Eh
Sum of electronic and thermal Energies -1380.532690 Eh
Sum of electronic and thermal Enthalpies -1380.531746 Eh
Sum of electronic and thermal Free Energies -1380.621425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2740 -0.6920 -0.5162 0.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3510 -167.4386 -164.3768 -18.8667 -12.3374 -8.4138

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