GENERAL INFO

Title: 000008988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8376
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: -400.628527511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0437 1.4363 0.8050 1.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2893 -50.3067 -49.7823 -1.2299 0.7664 1.1398

JOB |

Energies

Energy Value Units
SCF Done: -400.628535201 Eh
Zero-point correction 0.140311 Eh
Thermal correction to Energy 0.148232 Eh
Thermal correction to Enthalpy 0.149176 Eh
Thermal correction to Gibbs Free Energy 0.106958 Eh
Sum of electronic and zero-point Energies -400.488224 Eh
Sum of electronic and thermal Energies -400.480303 Eh
Sum of electronic and thermal Enthalpies -400.479359 Eh
Sum of electronic and thermal Free Energies -400.521577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1297 1.4889 -0.6927 1.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4266 -50.2669 -49.6738 1.2452 1.4085 -1.1498

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