GENERAL INFO

Title: 000095565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 O 7
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: -1134.63998690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -8.3903 0.0073 8.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3673 -149.0509 -124.8244 -0.0001 -0.0130 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -1134.63998690 Eh
Zero-point correction 0.194603 Eh
Thermal correction to Energy 0.213927 Eh
Thermal correction to Enthalpy 0.214871 Eh
Thermal correction to Gibbs Free Energy 0.142320 Eh
Sum of electronic and zero-point Energies -1134.445384 Eh
Sum of electronic and thermal Energies -1134.426060 Eh
Sum of electronic and thermal Enthalpies -1134.425116 Eh
Sum of electronic and thermal Free Energies -1134.497667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -8.3903 0.0111 8.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3674 -148.1771 -124.8243 0.0000 -0.0129 -0.0019

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