GENERAL INFO

Title: 000259136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O5
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: -987.061201714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0222 3.8418 -0.3178 8.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5922 -93.9122 -123.0995 4.9655 -6.2711 -0.3742

JOB |

Energies

Energy Value Units
SCF Done: -987.061188833 Eh
Zero-point correction 0.236636 Eh
Thermal correction to Energy 0.254943 Eh
Thermal correction to Enthalpy 0.255887 Eh
Thermal correction to Gibbs Free Energy 0.187380 Eh
Sum of electronic and zero-point Energies -986.824553 Eh
Sum of electronic and thermal Energies -986.806246 Eh
Sum of electronic and thermal Enthalpies -986.805301 Eh
Sum of electronic and thermal Free Energies -986.873809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7154 -4.3644 -0.1811 8.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2298 -96.0122 -122.4930 -7.3487 4.7787 5.9605

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