GENERAL INFO

Title: 000194960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 1 O 3
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: -473.359579679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2253 -0.2706 -0.0562 1.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7094 -49.9256 -50.9103 -12.8265 -0.6795 -0.4398

JOB |

Energies

Energy Value Units
SCF Done: -473.359596666 Eh
Zero-point correction 0.095501 Eh
Thermal correction to Energy 0.104991 Eh
Thermal correction to Enthalpy 0.105935 Eh
Thermal correction to Gibbs Free Energy 0.059850 Eh
Sum of electronic and zero-point Energies -473.264096 Eh
Sum of electronic and thermal Energies -473.254605 Eh
Sum of electronic and thermal Enthalpies -473.253661 Eh
Sum of electronic and thermal Free Energies -473.299747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2503 -0.1198 -0.0018 1.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0958 -42.7933 -50.8654 9.1449 0.0049 -0.0034

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