GENERAL INFO

Title: 000073064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 4
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: -550.945518950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9968 -0.4993 0.5765 1.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6914 -55.8651 -66.3235 -1.1618 -4.0595 4.8560

JOB |

Energies

Energy Value Units
SCF Done: -550.945498447 Eh
Zero-point correction 0.146568 Eh
Thermal correction to Energy 0.157477 Eh
Thermal correction to Enthalpy 0.158421 Eh
Thermal correction to Gibbs Free Energy 0.108615 Eh
Sum of electronic and zero-point Energies -550.798931 Eh
Sum of electronic and thermal Energies -550.788021 Eh
Sum of electronic and thermal Enthalpies -550.787077 Eh
Sum of electronic and thermal Free Energies -550.836883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1058 -0.4418 -0.3962 1.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6483 -57.9030 -64.3100 2.0879 -2.2889 -6.9692

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