GENERAL INFO

Title: 000081512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -324.240124641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1959 0.7659 0.0004 4.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1029 -35.7760 -42.5249 2.9144 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -324.240111712 Eh
Zero-point correction 0.110214 Eh
Thermal correction to Energy 0.116653 Eh
Thermal correction to Enthalpy 0.117597 Eh
Thermal correction to Gibbs Free Energy 0.079731 Eh
Sum of electronic and zero-point Energies -324.129898 Eh
Sum of electronic and thermal Energies -324.123458 Eh
Sum of electronic and thermal Enthalpies -324.122514 Eh
Sum of electronic and thermal Free Energies -324.160381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0775 1.2513 0.0004 4.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0084 -36.5613 -42.5248 4.0911 -0.0002 -0.0003

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