GENERAL INFO

Title: 000266823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O5
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: -985.602920841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7338 -5.8811 -0.3843 6.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7002 -123.2273 -113.0431 -4.2638 -7.1167 2.0658

JOB |

Energies

Energy Value Units
SCF Done: -985.602895349 Eh
Zero-point correction 0.211233 Eh
Thermal correction to Energy 0.228623 Eh
Thermal correction to Enthalpy 0.229567 Eh
Thermal correction to Gibbs Free Energy 0.164452 Eh
Sum of electronic and zero-point Energies -985.391662 Eh
Sum of electronic and thermal Energies -985.374273 Eh
Sum of electronic and thermal Enthalpies -985.373329 Eh
Sum of electronic and thermal Free Energies -985.438444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5502 -5.6679 -1.7924 6.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8199 -124.2943 -110.8216 -1.2889 -7.5338 -0.8052

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