GENERAL INFO

Title: 000138961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71649
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: -324.271112298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1594 -0.8637 0.0015 0.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2368 -43.5850 -42.3919 -3.1957 0.0004 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -324.271112633 Eh
Zero-point correction 0.111038 Eh
Thermal correction to Energy 0.118111 Eh
Thermal correction to Enthalpy 0.119055 Eh
Thermal correction to Gibbs Free Energy 0.079876 Eh
Sum of electronic and zero-point Energies -324.160074 Eh
Sum of electronic and thermal Energies -324.153002 Eh
Sum of electronic and thermal Enthalpies -324.152058 Eh
Sum of electronic and thermal Free Energies -324.191236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1712 0.8615 0.0021 0.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1482 -43.6757 -42.3919 -3.0604 -0.0029 -0.0020

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