GENERAL INFO

Title: 000000742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2340
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: -475.766420911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7811 1.4396 2.3421 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2441 -55.8613 -52.5230 -3.4754 -2.9473 -3.9153

JOB |

Energies

Energy Value Units
SCF Done: -475.766443094 Eh
Zero-point correction 0.141226 Eh
Thermal correction to Energy 0.151676 Eh
Thermal correction to Enthalpy 0.152620 Eh
Thermal correction to Gibbs Free Energy 0.103802 Eh
Sum of electronic and zero-point Energies -475.625217 Eh
Sum of electronic and thermal Energies -475.614767 Eh
Sum of electronic and thermal Enthalpies -475.613823 Eh
Sum of electronic and thermal Free Energies -475.662641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7892 1.7108 -2.1491 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3803 -56.6700 -51.4018 3.7713 -2.6636 3.2847

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