GENERAL INFO

Title: 000137674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -286.216577540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6689 -3.4421 -0.0017 4.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0013 -38.7410 -35.1858 5.5306 -0.0012 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -286.216581275 Eh
Zero-point correction 0.106400 Eh
Thermal correction to Energy 0.112629 Eh
Thermal correction to Enthalpy 0.113573 Eh
Thermal correction to Gibbs Free Energy 0.076628 Eh
Sum of electronic and zero-point Energies -286.110181 Eh
Sum of electronic and thermal Energies -286.103952 Eh
Sum of electronic and thermal Enthalpies -286.103008 Eh
Sum of electronic and thermal Free Energies -286.139953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6460 -4.0326 0.0017 4.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5936 -41.6385 -35.1857 -4.0526 -0.0007 0.0003

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