GENERAL INFO

Title: 000076887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48440
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: -475.767558911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 -5.8972 1.8534 6.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3116 -56.2999 -51.6120 -6.3332 -6.4397 0.3929

JOB |

Energies

Energy Value Units
SCF Done: -475.767563754 Eh
Zero-point correction 0.144331 Eh
Thermal correction to Energy 0.153382 Eh
Thermal correction to Enthalpy 0.154327 Eh
Thermal correction to Gibbs Free Energy 0.109507 Eh
Sum of electronic and zero-point Energies -475.623233 Eh
Sum of electronic and thermal Energies -475.614181 Eh
Sum of electronic and thermal Enthalpies -475.613237 Eh
Sum of electronic and thermal Free Energies -475.658056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 -5.8345 -2.0583 6.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1427 -57.4710 -51.3240 7.1345 -5.8450 -0.5809

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