GENERAL INFO

Title: 000292922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O5
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: -1158.67053222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4445 -3.4162 1.3678 10.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2933 -124.8856 -138.8479 29.4008 1.9828 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -1158.67052953 Eh
Zero-point correction 0.309997 Eh
Thermal correction to Energy 0.333682 Eh
Thermal correction to Enthalpy 0.334627 Eh
Thermal correction to Gibbs Free Energy 0.254638 Eh
Sum of electronic and zero-point Energies -1158.360533 Eh
Sum of electronic and thermal Energies -1158.336847 Eh
Sum of electronic and thermal Enthalpies -1158.335903 Eh
Sum of electronic and thermal Free Energies -1158.415892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4818 -3.4260 -1.0476 10.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8435 -124.8001 -139.0547 -29.5383 3.5686 0.2155

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