GENERAL INFO

Title: 000154471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 7 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: -1336.76339383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9279 3.8414 0.0677 4.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.8117 -148.8151 -161.7997 -2.9722 -0.2119 -0.0927

JOB |

Energies

Energy Value Units
SCF Done: -1336.76339266 Eh
Zero-point correction 0.270793 Eh
Thermal correction to Energy 0.292662 Eh
Thermal correction to Enthalpy 0.293606 Eh
Thermal correction to Gibbs Free Energy 0.215331 Eh
Sum of electronic and zero-point Energies -1336.492599 Eh
Sum of electronic and thermal Energies -1336.470731 Eh
Sum of electronic and thermal Enthalpies -1336.469787 Eh
Sum of electronic and thermal Free Energies -1336.548062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9247 3.8442 -0.0484 4.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.7554 -148.7906 -161.7978 2.9098 0.1230 0.1837

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