GENERAL INFO

Title: 000148208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -623.651900272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8003 -0.0480 1.4352 2.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4878 -77.3075 -65.4368 -0.4444 -2.1757 -0.1155

JOB |

Energies

Energy Value Units
SCF Done: -623.651907069 Eh
Zero-point correction 0.105470 Eh
Thermal correction to Energy 0.115682 Eh
Thermal correction to Enthalpy 0.116626 Eh
Thermal correction to Gibbs Free Energy 0.068146 Eh
Sum of electronic and zero-point Energies -623.546437 Eh
Sum of electronic and thermal Energies -623.536225 Eh
Sum of electronic and thermal Enthalpies -623.535281 Eh
Sum of electronic and thermal Free Energies -623.583761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8317 0.0133 1.3957 2.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4251 -77.3138 -65.4387 -0.0614 2.7918 -0.0032

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