GENERAL INFO

Title: 000088064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -475.807360373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6129 3.5173 2.6083 4.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7667 -50.2285 -54.2354 1.0125 0.3221 -1.2749

JOB |

Energies

Energy Value Units
SCF Done: -475.807359109 Eh
Zero-point correction 0.141703 Eh
Thermal correction to Energy 0.152063 Eh
Thermal correction to Enthalpy 0.153008 Eh
Thermal correction to Gibbs Free Energy 0.105043 Eh
Sum of electronic and zero-point Energies -475.665656 Eh
Sum of electronic and thermal Energies -475.655296 Eh
Sum of electronic and thermal Enthalpies -475.654352 Eh
Sum of electronic and thermal Free Energies -475.702316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5713 -3.7537 2.2660 4.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7645 -50.7501 -54.3213 1.2228 -0.2967 1.9946

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