GENERAL INFO

Title: 000115114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -777.318274503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3357 -0.8153 -3.5664 3.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0020 -75.4283 -87.6048 -2.0906 -0.0891 4.2993

JOB |

Energies

Energy Value Units
SCF Done: -777.318230660 Eh
Zero-point correction 0.164481 Eh
Thermal correction to Energy 0.179288 Eh
Thermal correction to Enthalpy 0.180233 Eh
Thermal correction to Gibbs Free Energy 0.120417 Eh
Sum of electronic and zero-point Energies -777.153749 Eh
Sum of electronic and thermal Energies -777.138942 Eh
Sum of electronic and thermal Enthalpies -777.137998 Eh
Sum of electronic and thermal Free Energies -777.197814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4633 -0.5950 -3.5601 3.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3641 -75.9534 -87.1078 -3.1385 1.1610 4.9927

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