GENERAL INFO

Title: 000101499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109227
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: -475.744734932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2958 0.3376 -2.4154 4.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0227 -45.5247 -58.2717 0.8532 -1.0213 0.7927

JOB |

Energies

Energy Value Units
SCF Done: -475.744724109 Eh
Zero-point correction 0.138914 Eh
Thermal correction to Energy 0.150049 Eh
Thermal correction to Enthalpy 0.150993 Eh
Thermal correction to Gibbs Free Energy 0.101044 Eh
Sum of electronic and zero-point Energies -475.605810 Eh
Sum of electronic and thermal Energies -475.594675 Eh
Sum of electronic and thermal Enthalpies -475.593731 Eh
Sum of electronic and thermal Free Energies -475.643680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3356 -0.2588 -2.3535 4.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2180 -45.5754 -58.4019 1.0966 0.8038 -0.9041

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