GENERAL INFO

Title: 000192790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 5
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: -626.081652537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3077 -1.5477 0.4342 1.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4427 -60.7474 -64.6387 -5.5385 10.3887 2.4504

JOB |

Energies

Energy Value Units
SCF Done: -626.081659193 Eh
Zero-point correction 0.150228 Eh
Thermal correction to Energy 0.162541 Eh
Thermal correction to Enthalpy 0.163485 Eh
Thermal correction to Gibbs Free Energy 0.110484 Eh
Sum of electronic and zero-point Energies -625.931431 Eh
Sum of electronic and thermal Energies -625.919118 Eh
Sum of electronic and thermal Enthalpies -625.918174 Eh
Sum of electronic and thermal Free Energies -625.971175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3199 0.3598 -1.5643 1.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3660 -64.5968 -60.9965 -10.1326 6.0779 2.5609

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