GENERAL INFO

Title: 000270287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O3
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: -797.472538213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2158 0.2914 0.0980 4.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7658 -105.0001 -95.8952 1.3083 -0.6508 -7.9535

JOB |

Energies

Energy Value Units
SCF Done: -797.472525061 Eh
Zero-point correction 0.201812 Eh
Thermal correction to Energy 0.215621 Eh
Thermal correction to Enthalpy 0.216565 Eh
Thermal correction to Gibbs Free Energy 0.159845 Eh
Sum of electronic and zero-point Energies -797.270713 Eh
Sum of electronic and thermal Energies -797.256904 Eh
Sum of electronic and thermal Enthalpies -797.255960 Eh
Sum of electronic and thermal Free Energies -797.312680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2168 -0.2745 0.1077 4.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3154 -106.7971 -94.1196 1.0251 0.3903 6.5949

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