GENERAL INFO

Title: 000008758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -739.274347152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 0.0325 -3.1672 3.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3267 -67.3439 -77.6919 0.0526 -0.0019 0.0528

JOB |

Energies

Energy Value Units
SCF Done: -739.274353205 Eh
Zero-point correction 0.158578 Eh
Thermal correction to Energy 0.172493 Eh
Thermal correction to Enthalpy 0.173438 Eh
Thermal correction to Gibbs Free Energy 0.115215 Eh
Sum of electronic and zero-point Energies -739.115775 Eh
Sum of electronic and thermal Energies -739.101860 Eh
Sum of electronic and thermal Enthalpies -739.100916 Eh
Sum of electronic and thermal Free Energies -739.159138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 -0.0115 3.1672 3.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3317 -67.3389 -78.1170 -0.0536 -0.0114 -0.0038

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