GENERAL INFO

Title: 000286507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191183
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: -835.534042128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2692 1.2957 -0.0002 4.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3125 -103.5549 -107.5227 0.1932 -0.0014 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -835.534084745 Eh
Zero-point correction 0.206180 Eh
Thermal correction to Energy 0.221099 Eh
Thermal correction to Enthalpy 0.222043 Eh
Thermal correction to Gibbs Free Energy 0.162516 Eh
Sum of electronic and zero-point Energies -835.327905 Eh
Sum of electronic and thermal Energies -835.312986 Eh
Sum of electronic and thermal Enthalpies -835.312041 Eh
Sum of electronic and thermal Free Energies -835.371569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2164 1.4579 0.0002 4.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0796 -103.4702 -107.5234 -1.4981 -0.0022 -0.0005

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