GENERAL INFO

Title: 000198428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 5
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: -1042.31147666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2824 -0.0828 0.9648 1.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2386 -106.2228 -125.8927 -30.2294 -7.0893 3.1400

JOB |

Energies

Energy Value Units
SCF Done: -1042.31148314 Eh
Zero-point correction 0.253326 Eh
Thermal correction to Energy 0.272782 Eh
Thermal correction to Enthalpy 0.273726 Eh
Thermal correction to Gibbs Free Energy 0.205365 Eh
Sum of electronic and zero-point Energies -1042.058157 Eh
Sum of electronic and thermal Energies -1042.038701 Eh
Sum of electronic and thermal Enthalpies -1042.037757 Eh
Sum of electronic and thermal Free Energies -1042.106118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2424 0.0858 -1.0157 1.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3562 -106.5618 -125.2023 30.1402 7.7445 4.2112

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