GENERAL INFO

Title: 000277059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O6
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: -1152.87137892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7471 4.1789 1.5198 4.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7165 -115.3763 -131.1760 12.1424 7.5642 0.9680

JOB |

Energies

Energy Value Units
SCF Done: -1152.87137832 Eh
Zero-point correction 0.214973 Eh
Thermal correction to Energy 0.234497 Eh
Thermal correction to Enthalpy 0.235441 Eh
Thermal correction to Gibbs Free Energy 0.165762 Eh
Sum of electronic and zero-point Energies -1152.656405 Eh
Sum of electronic and thermal Energies -1152.636881 Eh
Sum of electronic and thermal Enthalpies -1152.635937 Eh
Sum of electronic and thermal Free Energies -1152.705616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7779 4.2100 1.3930 4.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5097 -115.3534 -131.6046 12.2786 8.0720 0.2114

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