GENERAL INFO

Title: 000191147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -740.446445747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9477 -2.3176 -0.8308 3.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2278 -86.4650 -75.4487 -8.7599 4.4453 -2.0720

JOB |

Energies

Energy Value Units
SCF Done: -740.446484551 Eh
Zero-point correction 0.183722 Eh
Thermal correction to Energy 0.197012 Eh
Thermal correction to Enthalpy 0.197956 Eh
Thermal correction to Gibbs Free Energy 0.144417 Eh
Sum of electronic and zero-point Energies -740.262763 Eh
Sum of electronic and thermal Energies -740.249472 Eh
Sum of electronic and thermal Enthalpies -740.248528 Eh
Sum of electronic and thermal Free Energies -740.302068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0827 2.2047 -0.8097 3.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2381 -87.4172 -75.1704 -7.7104 -4.4251 1.8352

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