GENERAL INFO

Title: 000130336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -399.433820186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8760 -1.8988 0.7983 2.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3182 -42.6129 -43.8768 1.1876 -2.0776 1.7854

JOB |

Energies

Energy Value Units
SCF Done: -399.433809767 Eh
Zero-point correction 0.117059 Eh
Thermal correction to Energy 0.124616 Eh
Thermal correction to Enthalpy 0.125560 Eh
Thermal correction to Gibbs Free Energy 0.084263 Eh
Sum of electronic and zero-point Energies -399.316751 Eh
Sum of electronic and thermal Energies -399.309194 Eh
Sum of electronic and thermal Enthalpies -399.308249 Eh
Sum of electronic and thermal Free Energies -399.349547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7365 1.9406 0.8381 2.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0028 -42.6803 -43.9974 4.0215 0.4912 -1.7636

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