GENERAL INFO

Title: 000223381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO8
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: -1041.67238873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5041 1.6960 -0.0022 5.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7304 -101.2918 -110.9182 17.6658 -4.7323 -1.4646

JOB |

Energies

Energy Value Units
SCF Done: -1041.67237976 Eh
Zero-point correction 0.187752 Eh
Thermal correction to Energy 0.206784 Eh
Thermal correction to Enthalpy 0.207728 Eh
Thermal correction to Gibbs Free Energy 0.139744 Eh
Sum of electronic and zero-point Energies -1041.484627 Eh
Sum of electronic and thermal Energies -1041.465596 Eh
Sum of electronic and thermal Enthalpies -1041.464652 Eh
Sum of electronic and thermal Free Energies -1041.532636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2801 2.2996 -0.0244 5.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8743 -105.3609 -110.7616 17.7910 -5.4590 -1.2506

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