GENERAL INFO

Title: 000166579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103566
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: -775.096431736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7888 -0.0078 -3.8938 5.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6162 -74.7810 -72.6451 4.0775 -2.5412 -3.1795

JOB |

Energies

Energy Value Units
SCF Done: -775.096463049 Eh
Zero-point correction 0.134185 Eh
Thermal correction to Energy 0.147722 Eh
Thermal correction to Enthalpy 0.148666 Eh
Thermal correction to Gibbs Free Energy 0.092235 Eh
Sum of electronic and zero-point Energies -774.962279 Eh
Sum of electronic and thermal Energies -774.948741 Eh
Sum of electronic and thermal Enthalpies -774.947797 Eh
Sum of electronic and thermal Free Energies -775.004228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7436 -0.8307 -3.8487 5.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7667 -75.3792 -72.0101 3.3612 -3.0627 -2.9337

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