GENERAL INFO

Title: 000099478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63457
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: -550.932805325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2129 -1.7645 1.8558 3.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0720 -56.4483 -63.4914 6.9854 -2.0314 0.4125

JOB |

Energies

Energy Value Units
SCF Done: -550.932795113 Eh
Zero-point correction 0.145559 Eh
Thermal correction to Energy 0.157351 Eh
Thermal correction to Enthalpy 0.158295 Eh
Thermal correction to Gibbs Free Energy 0.105537 Eh
Sum of electronic and zero-point Energies -550.787236 Eh
Sum of electronic and thermal Energies -550.775444 Eh
Sum of electronic and thermal Enthalpies -550.774500 Eh
Sum of electronic and thermal Free Energies -550.827258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3500 -1.7236 -1.7209 3.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5427 -56.2620 -63.2154 -7.1915 -2.5639 -0.0964

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