GENERAL INFO

Title: 000059740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1059.54962668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0658 -3.8099 -1.3252 5.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1812 -110.2033 -121.2287 -20.0933 -6.5305 0.9905

JOB |

Energies

Energy Value Units
SCF Done: -1059.54961722 Eh
Zero-point correction 0.193486 Eh
Thermal correction to Energy 0.210956 Eh
Thermal correction to Enthalpy 0.211900 Eh
Thermal correction to Gibbs Free Energy 0.146858 Eh
Sum of electronic and zero-point Energies -1059.356131 Eh
Sum of electronic and thermal Energies -1059.338661 Eh
Sum of electronic and thermal Enthalpies -1059.337717 Eh
Sum of electronic and thermal Free Energies -1059.402759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0283 -3.9317 1.0577 5.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8564 -109.3654 -121.6448 19.4930 -6.2120 0.0182

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