GENERAL INFO

Title: 000289539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NO2
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: -399.393577404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2400 -0.2498 -0.0010 4.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0048 -39.8037 -47.6511 -4.8194 -0.0010 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -399.393580216 Eh
Zero-point correction 0.114006 Eh
Thermal correction to Energy 0.122118 Eh
Thermal correction to Enthalpy 0.123062 Eh
Thermal correction to Gibbs Free Energy 0.080470 Eh
Sum of electronic and zero-point Energies -399.279574 Eh
Sum of electronic and thermal Energies -399.271462 Eh
Sum of electronic and thermal Enthalpies -399.270518 Eh
Sum of electronic and thermal Free Energies -399.313110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2301 -0.3812 0.0010 4.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9977 -40.0856 -47.6512 5.0692 -0.0011 -0.0041

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