GENERAL INFO

Title: 000197630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 5
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: -1157.52390593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7073 -1.8209 1.5980 5.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5672 -135.2508 -135.7817 0.6403 -10.5404 1.6333

JOB |

Energies

Energy Value Units
SCF Done: -1157.52391903 Eh
Zero-point correction 0.289799 Eh
Thermal correction to Energy 0.312073 Eh
Thermal correction to Enthalpy 0.313017 Eh
Thermal correction to Gibbs Free Energy 0.234028 Eh
Sum of electronic and zero-point Energies -1157.234120 Eh
Sum of electronic and thermal Energies -1157.211846 Eh
Sum of electronic and thermal Enthalpies -1157.210902 Eh
Sum of electronic and thermal Free Energies -1157.289892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7375 -1.8922 -1.4151 5.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6939 -135.5187 -135.1934 -3.1771 -9.7670 -1.8152

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