GENERAL INFO

Title: 000168356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103095
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: -475.810523103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0521 -5.3939 0.0828 5.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7115 -60.0040 -52.8419 9.7007 -0.2725 -0.0223

JOB |

Energies

Energy Value Units
SCF Done: -475.810524370 Eh
Zero-point correction 0.142382 Eh
Thermal correction to Energy 0.151802 Eh
Thermal correction to Enthalpy 0.152746 Eh
Thermal correction to Gibbs Free Energy 0.106131 Eh
Sum of electronic and zero-point Energies -475.668142 Eh
Sum of electronic and thermal Energies -475.658723 Eh
Sum of electronic and thermal Enthalpies -475.657779 Eh
Sum of electronic and thermal Free Energies -475.704393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1234 -5.3800 0.0343 5.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4588 -60.7068 -52.8429 9.3691 -0.1731 -0.1073

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