GENERAL INFO

Title: 000054888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1042.80612827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3727 4.4827 -0.3991 4.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8375 -114.5434 -140.0631 7.5684 -1.1566 -1.6250

JOB |

Energies

Energy Value Units
SCF Done: -1042.80611478 Eh
Zero-point correction 0.313502 Eh
Thermal correction to Energy 0.334688 Eh
Thermal correction to Enthalpy 0.335632 Eh
Thermal correction to Gibbs Free Energy 0.259492 Eh
Sum of electronic and zero-point Energies -1042.492613 Eh
Sum of electronic and thermal Energies -1042.471427 Eh
Sum of electronic and thermal Enthalpies -1042.470483 Eh
Sum of electronic and thermal Free Energies -1042.546623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3927 -4.4945 -0.0161 4.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3203 -114.3207 -140.1443 6.6962 0.7821 -0.3526

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