GENERAL INFO

Title: 000273996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O3
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: -835.441677735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5013 -0.4677 -0.0361 2.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5132 -91.3314 -107.9104 14.2866 0.6427 0.6984

JOB |

Energies

Energy Value Units
SCF Done: -835.441654064 Eh
Zero-point correction 0.203063 Eh
Thermal correction to Energy 0.218625 Eh
Thermal correction to Enthalpy 0.219569 Eh
Thermal correction to Gibbs Free Energy 0.156998 Eh
Sum of electronic and zero-point Energies -835.238591 Eh
Sum of electronic and thermal Energies -835.223029 Eh
Sum of electronic and thermal Enthalpies -835.222085 Eh
Sum of electronic and thermal Free Energies -835.284656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5159 -0.3836 0.0051 2.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2598 -90.2837 -107.9385 -14.4250 -0.0554 0.0177

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