GENERAL INFO

Title: 000076651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48623
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: -400.595585016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3912 1.6664 0.4877 1.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2368 -51.9063 -48.3133 -1.2623 0.6697 1.8528

JOB |

Energies

Energy Value Units
SCF Done: -400.595591131 Eh
Zero-point correction 0.136710 Eh
Thermal correction to Energy 0.145950 Eh
Thermal correction to Enthalpy 0.146894 Eh
Thermal correction to Gibbs Free Energy 0.101455 Eh
Sum of electronic and zero-point Energies -400.458881 Eh
Sum of electronic and thermal Energies -400.449641 Eh
Sum of electronic and thermal Enthalpies -400.448697 Eh
Sum of electronic and thermal Free Energies -400.494136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4046 -1.4536 0.9441 1.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2344 -52.6918 -47.7168 -1.2803 -0.3446 -0.4460

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