GENERAL INFO

Title: 000261533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169114
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: -774.270303640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1685 -0.6194 -0.4570 0.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4486 -91.8094 -92.0144 -2.5653 -1.5413 0.3829

JOB |

Energies

Energy Value Units
SCF Done: -774.270304473 Eh
Zero-point correction 0.162169 Eh
Thermal correction to Energy 0.174718 Eh
Thermal correction to Enthalpy 0.175662 Eh
Thermal correction to Gibbs Free Energy 0.121995 Eh
Sum of electronic and zero-point Energies -774.108135 Eh
Sum of electronic and thermal Energies -774.095587 Eh
Sum of electronic and thermal Enthalpies -774.094642 Eh
Sum of electronic and thermal Free Energies -774.148310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2254 0.7550 0.0002 0.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8537 -92.0131 -92.3043 -4.5108 -0.0070 0.0045

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