GENERAL INFO

Title: 000243773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O3
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: -720.086167805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4563 0.0671 -3.5030 3.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4507 -84.9927 -88.6001 -10.1209 -13.3162 -0.7906

JOB |

Energies

Energy Value Units
SCF Done: -720.086151578 Eh
Zero-point correction 0.162796 Eh
Thermal correction to Energy 0.176494 Eh
Thermal correction to Enthalpy 0.177438 Eh
Thermal correction to Gibbs Free Energy 0.118626 Eh
Sum of electronic and zero-point Energies -719.923355 Eh
Sum of electronic and thermal Energies -719.909658 Eh
Sum of electronic and thermal Enthalpies -719.908714 Eh
Sum of electronic and thermal Free Energies -719.967525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2125 -0.0632 3.5261 3.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2466 -87.1023 -85.9380 7.6979 14.7093 -2.1383

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