GENERAL INFO

Title: 000276896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O3
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: -758.162541513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8775 -0.0030 -0.0316 2.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6553 -95.0280 -104.0208 2.4331 -6.8255 3.6258

JOB |

Energies

Energy Value Units
SCF Done: -758.162554537 Eh
Zero-point correction 0.170806 Eh
Thermal correction to Energy 0.184759 Eh
Thermal correction to Enthalpy 0.185703 Eh
Thermal correction to Gibbs Free Energy 0.128214 Eh
Sum of electronic and zero-point Energies -757.991748 Eh
Sum of electronic and thermal Energies -757.977795 Eh
Sum of electronic and thermal Enthalpies -757.976851 Eh
Sum of electronic and thermal Free Energies -758.034340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8740 0.1496 0.0224 2.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9081 -106.0424 -93.7474 -4.7175 0.1610 -0.0286

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