GENERAL INFO

Title: 000160207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102228
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: -739.277824986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3544 -0.0651 -0.0271 4.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2758 -94.3434 -73.8108 -1.8784 -0.5441 2.4287

JOB |

Energies

Energy Value Units
SCF Done: -739.277821137 Eh
Zero-point correction 0.161452 Eh
Thermal correction to Energy 0.174104 Eh
Thermal correction to Enthalpy 0.175048 Eh
Thermal correction to Gibbs Free Energy 0.122392 Eh
Sum of electronic and zero-point Energies -739.116369 Eh
Sum of electronic and thermal Energies -739.103717 Eh
Sum of electronic and thermal Enthalpies -739.102773 Eh
Sum of electronic and thermal Free Energies -739.155429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3507 0.1223 -0.1523 4.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3371 -94.2646 -73.8055 -2.0155 0.7979 -2.6366

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