GENERAL INFO

Title: 000103057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83849
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: -473.358728330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1418 5.5834 0.0192 6.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0713 -54.9977 -48.2262 -2.3736 0.0827 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -473.358728468 Eh
Zero-point correction 0.093599 Eh
Thermal correction to Energy 0.102683 Eh
Thermal correction to Enthalpy 0.103627 Eh
Thermal correction to Gibbs Free Energy 0.058122 Eh
Sum of electronic and zero-point Energies -473.265130 Eh
Sum of electronic and thermal Energies -473.256046 Eh
Sum of electronic and thermal Enthalpies -473.255102 Eh
Sum of electronic and thermal Free Energies -473.300606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0761 -5.6315 0.0196 6.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2733 -55.1073 -48.2263 -1.4379 -0.0978 -0.0079

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