GENERAL INFO

Title: 000174482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1118.22445212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8352 -11.7412 0.6513 14.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4328 -129.2128 -134.5422 -12.3535 10.3891 3.5563

JOB |

Energies

Energy Value Units
SCF Done: -1118.22445633 Eh
Zero-point correction 0.259673 Eh
Thermal correction to Energy 0.280790 Eh
Thermal correction to Enthalpy 0.281734 Eh
Thermal correction to Gibbs Free Energy 0.206052 Eh
Sum of electronic and zero-point Energies -1117.964783 Eh
Sum of electronic and thermal Energies -1117.943667 Eh
Sum of electronic and thermal Enthalpies -1117.942723 Eh
Sum of electronic and thermal Free Energies -1118.018404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0707 -11.5736 -0.7669 14.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3441 -129.1086 -134.5450 12.4812 10.5381 -3.1515

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