GENERAL INFO

Title: 000149446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 6 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: -1212.33882974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2384 3.3348 0.8975 5.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8560 -153.1256 -151.7276 1.9514 -3.7362 0.8435

JOB |

Energies

Energy Value Units
SCF Done: -1212.33875528 Eh
Zero-point correction 0.362811 Eh
Thermal correction to Energy 0.384754 Eh
Thermal correction to Enthalpy 0.385698 Eh
Thermal correction to Gibbs Free Energy 0.309625 Eh
Sum of electronic and zero-point Energies -1211.975945 Eh
Sum of electronic and thermal Energies -1211.954002 Eh
Sum of electronic and thermal Enthalpies -1211.953057 Eh
Sum of electronic and thermal Free Energies -1212.029130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6715 4.0252 -0.4562 5.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0747 -153.0453 -152.1118 -6.0900 -3.2883 -1.0835

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