GENERAL INFO

Title: 000097657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -778.432105692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 -5.4919 1.7615 5.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2101 -89.1849 -86.2686 0.3316 2.1887 -0.6588

JOB |

Energies

Energy Value Units
SCF Done: -778.432094361 Eh
Zero-point correction 0.185185 Eh
Thermal correction to Energy 0.201291 Eh
Thermal correction to Enthalpy 0.202235 Eh
Thermal correction to Gibbs Free Energy 0.138067 Eh
Sum of electronic and zero-point Energies -778.246909 Eh
Sum of electronic and thermal Energies -778.230803 Eh
Sum of electronic and thermal Enthalpies -778.229859 Eh
Sum of electronic and thermal Free Energies -778.294027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1263 -5.3288 -2.2069 5.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1810 -90.4015 -86.4351 -1.4311 1.4943 -0.0632

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