GENERAL INFO

Title: 000249314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO6
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: -778.562179592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6219 -1.0685 -3.4203 3.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3510 -73.6428 -85.7308 -6.1435 2.1541 -4.2807

JOB |

Energies

Energy Value Units
SCF Done: -778.562194676 Eh
Zero-point correction 0.187966 Eh
Thermal correction to Energy 0.203434 Eh
Thermal correction to Enthalpy 0.204378 Eh
Thermal correction to Gibbs Free Energy 0.142045 Eh
Sum of electronic and zero-point Energies -778.374229 Eh
Sum of electronic and thermal Energies -778.358761 Eh
Sum of electronic and thermal Enthalpies -778.357817 Eh
Sum of electronic and thermal Free Energies -778.420150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7719 0.0451 -3.5538 3.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3965 -73.3598 -87.7382 -6.5430 -0.8868 0.3302

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