GENERAL INFO

Title: 000191974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -624.889750464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7882 -1.7398 1.2275 2.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3260 -75.6712 -58.7101 -7.2120 12.0424 1.0465

JOB |

Energies

Energy Value Units
SCF Done: -624.889764155 Eh
Zero-point correction 0.127711 Eh
Thermal correction to Energy 0.139058 Eh
Thermal correction to Enthalpy 0.140002 Eh
Thermal correction to Gibbs Free Energy 0.087787 Eh
Sum of electronic and zero-point Energies -624.762054 Eh
Sum of electronic and thermal Energies -624.750706 Eh
Sum of electronic and thermal Enthalpies -624.749762 Eh
Sum of electronic and thermal Free Energies -624.801977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8876 -1.6420 -1.2135 2.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5900 -75.2610 -58.1397 7.4473 11.9655 -0.7454

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