GENERAL INFO

Title: 000053654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35197
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: -325.457262206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8795 -0.2493 0.5175 1.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9990 -47.3139 -41.5870 4.2838 -0.9423 0.1263

JOB |

Energies

Energy Value Units
SCF Done: -325.457290650 Eh
Zero-point correction 0.133266 Eh
Thermal correction to Energy 0.140808 Eh
Thermal correction to Enthalpy 0.141752 Eh
Thermal correction to Gibbs Free Energy 0.101608 Eh
Sum of electronic and zero-point Energies -325.324025 Eh
Sum of electronic and thermal Energies -325.316482 Eh
Sum of electronic and thermal Enthalpies -325.315538 Eh
Sum of electronic and thermal Free Energies -325.355683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8882 0.1709 0.5163 1.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7368 -47.5017 -41.6266 3.9107 1.1544 -0.5142

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