GENERAL INFO

Title: 000066630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39365
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: -1178.03381948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4382 -6.2815 -1.5849 7.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0118 -146.8872 -156.2707 -1.5726 34.0608 -4.0856

JOB |

Energies

Energy Value Units
SCF Done: -1178.03370305 Eh
Zero-point correction 0.351898 Eh
Thermal correction to Energy 0.376133 Eh
Thermal correction to Enthalpy 0.377078 Eh
Thermal correction to Gibbs Free Energy 0.296015 Eh
Sum of electronic and zero-point Energies -1177.681805 Eh
Sum of electronic and thermal Energies -1177.657570 Eh
Sum of electronic and thermal Enthalpies -1177.656625 Eh
Sum of electronic and thermal Free Energies -1177.737688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4504 -0.7887 5.5971 7.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6979 -148.5422 -148.3458 35.4284 13.8797 0.3770

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