GENERAL INFO

Title: 000017886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 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: -1063.68918385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0368 0.0129 -0.9417 12.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6330 -121.9051 -139.4759 7.1234 -11.2272 -0.7596

JOB |

Energies

Energy Value Units
SCF Done: -1063.68918283 Eh
Zero-point correction 0.320314 Eh
Thermal correction to Energy 0.342033 Eh
Thermal correction to Enthalpy 0.342977 Eh
Thermal correction to Gibbs Free Energy 0.266709 Eh
Sum of electronic and zero-point Energies -1063.368869 Eh
Sum of electronic and thermal Energies -1063.347150 Eh
Sum of electronic and thermal Enthalpies -1063.346206 Eh
Sum of electronic and thermal Free Energies -1063.422473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0187 0.5879 -1.0020 12.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9130 -125.3405 -135.5609 10.9915 -6.0511 6.9057

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