GENERAL INFO

Title: 000273028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O4
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: -911.820164853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9471 1.7633 -0.7112 2.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2578 -119.1972 -112.6048 -12.1669 -3.2344 -10.8117

JOB |

Energies

Energy Value Units
SCF Done: -911.820156074 Eh
Zero-point correction 0.233321 Eh
Thermal correction to Energy 0.248683 Eh
Thermal correction to Enthalpy 0.249628 Eh
Thermal correction to Gibbs Free Energy 0.190906 Eh
Sum of electronic and zero-point Energies -911.586836 Eh
Sum of electronic and thermal Energies -911.571473 Eh
Sum of electronic and thermal Enthalpies -911.570528 Eh
Sum of electronic and thermal Free Energies -911.629250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9793 -1.7766 0.5764 2.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4795 -117.9025 -114.3024 11.4525 3.8171 -11.3269

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