GENERAL INFO

Title: 000269037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N2O3
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: -834.187139497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1612 -2.8191 0.2648 5.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9063 -81.4041 -108.8006 -9.7131 -0.8886 2.5218

JOB |

Energies

Energy Value Units
SCF Done: -834.187123118 Eh
Zero-point correction 0.183101 Eh
Thermal correction to Energy 0.196914 Eh
Thermal correction to Enthalpy 0.197858 Eh
Thermal correction to Gibbs Free Energy 0.142132 Eh
Sum of electronic and zero-point Energies -834.004022 Eh
Sum of electronic and thermal Energies -833.990209 Eh
Sum of electronic and thermal Enthalpies -833.989265 Eh
Sum of electronic and thermal Free Energies -834.044991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2438 -2.6968 -0.2239 5.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0445 -80.4787 -108.7796 8.6366 -0.9003 -2.5614

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