GENERAL INFO

Title: 000270214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173768
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: -835.418362546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9927 -1.9895 -1.3860 9.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2245 -101.6101 -104.4006 -0.0452 -0.2986 4.5510

JOB |

Energies

Energy Value Units
SCF Done: -835.418349293 Eh
Zero-point correction 0.204171 Eh
Thermal correction to Energy 0.219070 Eh
Thermal correction to Enthalpy 0.220015 Eh
Thermal correction to Gibbs Free Energy 0.159491 Eh
Sum of electronic and zero-point Energies -835.214178 Eh
Sum of electronic and thermal Energies -835.199279 Eh
Sum of electronic and thermal Enthalpies -835.198335 Eh
Sum of electronic and thermal Free Energies -835.258858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0362 -2.2575 0.0297 9.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5332 -98.0897 -107.6936 0.8978 0.1453 0.8329

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