GENERAL INFO

Title: 000101430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 5 O 4
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: -1193.04676804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3349 -2.7360 0.5902 3.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1247 -143.3695 -145.8293 -18.2458 -0.4677 16.0523

JOB |

Energies

Energy Value Units
SCF Done: -1193.04674004 Eh
Zero-point correction 0.323389 Eh
Thermal correction to Energy 0.344892 Eh
Thermal correction to Enthalpy 0.345837 Eh
Thermal correction to Gibbs Free Energy 0.270966 Eh
Sum of electronic and zero-point Energies -1192.723351 Eh
Sum of electronic and thermal Energies -1192.701848 Eh
Sum of electronic and thermal Enthalpies -1192.700903 Eh
Sum of electronic and thermal Free Energies -1192.775774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1007 0.2431 -2.8886 3.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6304 -141.7257 -149.5695 4.0659 16.8419 15.7567

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