GENERAL INFO

Title: 000148791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -1106.01849104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6708 -3.1755 4.4042 6.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6057 -130.5827 -125.2793 -4.1470 -1.6749 0.0588

JOB |

Energies

Energy Value Units
SCF Done: -1106.01848275 Eh
Zero-point correction 0.190311 Eh
Thermal correction to Energy 0.207649 Eh
Thermal correction to Enthalpy 0.208593 Eh
Thermal correction to Gibbs Free Energy 0.143890 Eh
Sum of electronic and zero-point Energies -1105.828171 Eh
Sum of electronic and thermal Energies -1105.810834 Eh
Sum of electronic and thermal Enthalpies -1105.809889 Eh
Sum of electronic and thermal Free Energies -1105.874593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5920 -5.4800 0.1610 6.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8042 -126.8369 -128.1099 -1.6262 -4.0891 -2.6451

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