GENERAL INFO

Title: 000000137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5279
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: -475.776970749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8943 -0.2727 -0.0286 0.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8497 -62.5854 -49.3598 1.8803 -0.0256 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -475.776972033 Eh
Zero-point correction 0.140815 Eh
Thermal correction to Energy 0.149889 Eh
Thermal correction to Enthalpy 0.150833 Eh
Thermal correction to Gibbs Free Energy 0.105521 Eh
Sum of electronic and zero-point Energies -475.636157 Eh
Sum of electronic and thermal Energies -475.627083 Eh
Sum of electronic and thermal Enthalpies -475.626139 Eh
Sum of electronic and thermal Free Energies -475.671451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8933 0.2761 0.0275 0.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8281 -62.5935 -49.3598 -1.8371 0.0322 0.0028

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