GENERAL INFO

Title: 000077372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48074
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: -325.485628987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8578 1.5895 0.2722 5.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0542 -39.1263 -41.7180 4.0210 0.7313 0.1061

JOB |

Energies

Energy Value Units
SCF Done: -325.485626697 Eh
Zero-point correction 0.136411 Eh
Thermal correction to Energy 0.143215 Eh
Thermal correction to Enthalpy 0.144159 Eh
Thermal correction to Gibbs Free Energy 0.105185 Eh
Sum of electronic and zero-point Energies -325.349216 Eh
Sum of electronic and thermal Energies -325.342411 Eh
Sum of electronic and thermal Enthalpies -325.341467 Eh
Sum of electronic and thermal Free Energies -325.380442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8790 1.5354 0.1909 5.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6440 -39.0238 -41.7051 3.9319 0.5093 0.1224

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