GENERAL INFO

Title: 000097858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62369
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: -399.406099793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 -1.1451 -1.0508 1.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0743 -48.8226 -48.8254 2.9723 -2.2779 1.4775

JOB |

Energies

Energy Value Units
SCF Done: -399.406084013 Eh
Zero-point correction 0.116202 Eh
Thermal correction to Energy 0.123734 Eh
Thermal correction to Enthalpy 0.124678 Eh
Thermal correction to Gibbs Free Energy 0.083658 Eh
Sum of electronic and zero-point Energies -399.289882 Eh
Sum of electronic and thermal Energies -399.282350 Eh
Sum of electronic and thermal Enthalpies -399.281406 Eh
Sum of electronic and thermal Free Energies -399.322426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0205 1.3345 -0.7964 1.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1230 -48.1507 -49.2086 2.4941 2.8833 -1.4991

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