GENERAL INFO

Title: 000117620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89414
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: -400.578263259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5668 -0.4041 -1.3533 1.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0483 -52.8245 -48.0167 -4.3809 0.7816 0.2839

JOB |

Energies

Energy Value Units
SCF Done: -400.578275308 Eh
Zero-point correction 0.137392 Eh
Thermal correction to Energy 0.145998 Eh
Thermal correction to Enthalpy 0.146943 Eh
Thermal correction to Gibbs Free Energy 0.102646 Eh
Sum of electronic and zero-point Energies -400.440884 Eh
Sum of electronic and thermal Energies -400.432277 Eh
Sum of electronic and thermal Enthalpies -400.431333 Eh
Sum of electronic and thermal Free Energies -400.475629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5532 -0.8484 1.1357 1.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8463 -52.2178 -48.7301 3.5874 2.1916 -1.8365

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