GENERAL INFO

Title: 000015672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 1
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: -325.428206002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4300 -0.9275 -0.0236 5.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6262 -42.9379 -41.6383 -0.9350 0.0950 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -325.428204497 Eh
Zero-point correction 0.132594 Eh
Thermal correction to Energy 0.141252 Eh
Thermal correction to Enthalpy 0.142196 Eh
Thermal correction to Gibbs Free Energy 0.098517 Eh
Sum of electronic and zero-point Energies -325.295610 Eh
Sum of electronic and thermal Energies -325.286953 Eh
Sum of electronic and thermal Enthalpies -325.286009 Eh
Sum of electronic and thermal Free Energies -325.329688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4464 0.8260 0.0091 5.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8820 -42.9553 -41.6379 1.1685 -0.0326 0.0093

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