GENERAL INFO

Title: 000131963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 5 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1006.00928653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5854 0.0346 0.2650 12.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6923 -101.3317 -127.5158 9.4104 -2.9589 -3.2797

JOB |

Energies

Energy Value Units
SCF Done: -1006.00925623 Eh
Zero-point correction 0.323945 Eh
Thermal correction to Energy 0.344738 Eh
Thermal correction to Enthalpy 0.345682 Eh
Thermal correction to Gibbs Free Energy 0.272383 Eh
Sum of electronic and zero-point Energies -1005.685311 Eh
Sum of electronic and thermal Energies -1005.664518 Eh
Sum of electronic and thermal Enthalpies -1005.663574 Eh
Sum of electronic and thermal Free Energies -1005.736873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1577 -0.1308 -0.1926 12.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0947 -100.8775 -127.7694 9.5828 -2.0264 2.2204

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