GENERAL INFO

Title: 000159102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -966.722051673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4576 2.0929 0.5321 4.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6213 -120.7812 -125.3014 -13.0094 -0.2503 -1.2744

JOB |

Energies

Energy Value Units
SCF Done: -966.722037231 Eh
Zero-point correction 0.301500 Eh
Thermal correction to Energy 0.320890 Eh
Thermal correction to Enthalpy 0.321834 Eh
Thermal correction to Gibbs Free Energy 0.254611 Eh
Sum of electronic and zero-point Energies -966.420537 Eh
Sum of electronic and thermal Energies -966.401147 Eh
Sum of electronic and thermal Enthalpies -966.400203 Eh
Sum of electronic and thermal Free Energies -966.467426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5030 1.9774 0.5880 4.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0071 -121.7854 -125.3109 -12.1916 -0.2896 -1.1947

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