GENERAL INFO

Title: 000199387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5 O 2
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: -928.592146891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5459 -0.5223 1.2078 2.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4232 -105.2978 -118.0811 -18.3837 -2.1587 -0.4192

JOB |

Energies

Energy Value Units
SCF Done: -928.592136959 Eh
Zero-point correction 0.295642 Eh
Thermal correction to Energy 0.315016 Eh
Thermal correction to Enthalpy 0.315960 Eh
Thermal correction to Gibbs Free Energy 0.244681 Eh
Sum of electronic and zero-point Energies -928.296495 Eh
Sum of electronic and thermal Energies -928.277121 Eh
Sum of electronic and thermal Enthalpies -928.276177 Eh
Sum of electronic and thermal Free Energies -928.347456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5832 0.5499 -1.1463 2.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4166 -104.2879 -118.2786 18.0592 3.0493 0.1411

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