GENERAL INFO

Title: 000093861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 O 6
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: -1137.03920364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1878 -0.4216 -0.1272 1.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8720 -122.9130 -152.5444 3.3570 5.6586 -2.4850

JOB |

Energies

Energy Value Units
SCF Done: -1137.03917927 Eh
Zero-point correction 0.227377 Eh
Thermal correction to Energy 0.247105 Eh
Thermal correction to Enthalpy 0.248049 Eh
Thermal correction to Gibbs Free Energy 0.175443 Eh
Sum of electronic and zero-point Energies -1136.811802 Eh
Sum of electronic and thermal Energies -1136.792074 Eh
Sum of electronic and thermal Enthalpies -1136.791130 Eh
Sum of electronic and thermal Free Energies -1136.863736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1827 -0.4457 0.0799 1.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6551 -130.1214 -145.3404 5.7546 2.9378 -13.0399

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