GENERAL INFO

Title: 000076283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -474.572798819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9895 -3.0182 0.0452 5.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3206 -55.2039 -49.6916 -6.6923 0.1453 0.0748

JOB |

Energies

Energy Value Units
SCF Done: -474.572793458 Eh
Zero-point correction 0.118222 Eh
Thermal correction to Energy 0.126982 Eh
Thermal correction to Enthalpy 0.127927 Eh
Thermal correction to Gibbs Free Energy 0.083095 Eh
Sum of electronic and zero-point Energies -474.454572 Eh
Sum of electronic and thermal Energies -474.445811 Eh
Sum of electronic and thermal Enthalpies -474.444867 Eh
Sum of electronic and thermal Free Energies -474.489699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2542 -2.5295 -0.0133 5.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8328 -53.9312 -49.6908 6.5486 0.0737 -0.0059

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