GENERAL INFO

Title: 000166578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 7
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: -775.100217445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0131 -1.8119 1.6109 3.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0793 -83.0550 -73.7468 2.4639 -5.9696 -0.9389

JOB |

Energies

Energy Value Units
SCF Done: -775.100211841 Eh
Zero-point correction 0.134757 Eh
Thermal correction to Energy 0.148095 Eh
Thermal correction to Enthalpy 0.149039 Eh
Thermal correction to Gibbs Free Energy 0.093191 Eh
Sum of electronic and zero-point Energies -774.965455 Eh
Sum of electronic and thermal Energies -774.952117 Eh
Sum of electronic and thermal Enthalpies -774.951173 Eh
Sum of electronic and thermal Free Energies -775.007021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8413 -2.0136 -1.5763 3.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6739 -83.5053 -73.9906 -1.5878 -5.8792 0.7071

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