GENERAL INFO

Title: 000038675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 2
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: -400.582393911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4107 -2.8306 -0.6880 2.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4879 -58.0626 -46.6172 4.6929 1.9148 -0.6458

JOB |

Energies

Energy Value Units
SCF Done: -400.582417047 Eh
Zero-point correction 0.138579 Eh
Thermal correction to Energy 0.146994 Eh
Thermal correction to Enthalpy 0.147938 Eh
Thermal correction to Gibbs Free Energy 0.105115 Eh
Sum of electronic and zero-point Energies -400.443838 Eh
Sum of electronic and thermal Energies -400.435423 Eh
Sum of electronic and thermal Enthalpies -400.434479 Eh
Sum of electronic and thermal Free Energies -400.477302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2926 -2.9267 0.0547 2.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9577 -57.5023 -46.8380 -5.7830 1.0320 -2.0295

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