GENERAL INFO

Title: 000077203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48208
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: -400.595523891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9742 -2.9425 -0.2176 3.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9652 -47.7778 -50.8818 3.9950 -5.3579 1.1383

JOB |

Energies

Energy Value Units
SCF Done: -400.595524937 Eh
Zero-point correction 0.137152 Eh
Thermal correction to Energy 0.146531 Eh
Thermal correction to Enthalpy 0.147475 Eh
Thermal correction to Gibbs Free Energy 0.101870 Eh
Sum of electronic and zero-point Energies -400.458373 Eh
Sum of electronic and thermal Energies -400.448994 Eh
Sum of electronic and thermal Enthalpies -400.448050 Eh
Sum of electronic and thermal Free Energies -400.493655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9952 -2.6864 1.2033 3.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3472 -48.8547 -49.9226 -6.0565 -3.5663 -1.6125

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