GENERAL INFO

Title: 000272939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O3
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: -774.119607456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9371 -0.3341 0.2955 1.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1431 -90.6140 -87.1009 -12.5574 13.2298 -3.5669

JOB |

Energies

Energy Value Units
SCF Done: -774.119642550 Eh
Zero-point correction 0.158981 Eh
Thermal correction to Energy 0.171670 Eh
Thermal correction to Enthalpy 0.172614 Eh
Thermal correction to Gibbs Free Energy 0.117615 Eh
Sum of electronic and zero-point Energies -773.960661 Eh
Sum of electronic and thermal Energies -773.947973 Eh
Sum of electronic and thermal Enthalpies -773.947029 Eh
Sum of electronic and thermal Free Energies -774.002027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9583 -0.3425 -0.0258 1.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5927 -83.2475 -92.6447 16.0390 -0.0388 -0.0253

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