GENERAL INFO

Title: 000078690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 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: -853.319641583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9061 1.5204 -0.7467 6.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5742 -95.4700 -96.6763 -7.4976 4.5626 -11.9940

JOB |

Energies

Energy Value Units
SCF Done: -853.319636971 Eh
Zero-point correction 0.175010 Eh
Thermal correction to Energy 0.190878 Eh
Thermal correction to Enthalpy 0.191822 Eh
Thermal correction to Gibbs Free Energy 0.130867 Eh
Sum of electronic and zero-point Energies -853.144627 Eh
Sum of electronic and thermal Energies -853.128759 Eh
Sum of electronic and thermal Enthalpies -853.127815 Eh
Sum of electronic and thermal Free Energies -853.188770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8848 -1.4262 -1.0426 6.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2578 -98.9314 -93.6159 -7.1020 -5.5950 11.4835

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