GENERAL INFO

Title: 000193301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 O 6
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: -1328.54865869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4741 5.9080 1.9438 7.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2418 -160.2622 -157.9973 4.1512 -1.8081 -0.1457

JOB |

Energies

Energy Value Units
SCF Done: -1328.54867503 Eh
Zero-point correction 0.363254 Eh
Thermal correction to Energy 0.388408 Eh
Thermal correction to Enthalpy 0.389352 Eh
Thermal correction to Gibbs Free Energy 0.308289 Eh
Sum of electronic and zero-point Energies -1328.185421 Eh
Sum of electronic and thermal Energies -1328.160267 Eh
Sum of electronic and thermal Enthalpies -1328.159323 Eh
Sum of electronic and thermal Free Energies -1328.240386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0489 5.6703 1.4886 7.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7802 -160.6167 -157.7281 5.9326 -1.3567 0.4641

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