GENERAL INFO

Title: 000007747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -360.152836406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6703 -2.9373 -0.0135 5.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4553 -43.0631 -38.4882 -4.8998 -0.0531 0.0335

JOB |

Energies

Energy Value Units
SCF Done: -360.152837706 Eh
Zero-point correction 0.085763 Eh
Thermal correction to Energy 0.093655 Eh
Thermal correction to Enthalpy 0.094599 Eh
Thermal correction to Gibbs Free Energy 0.052074 Eh
Sum of electronic and zero-point Energies -360.067074 Eh
Sum of electronic and thermal Energies -360.059183 Eh
Sum of electronic and thermal Enthalpies -360.058239 Eh
Sum of electronic and thermal Free Energies -360.100764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5934 -3.0563 0.0176 5.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8376 -43.3801 -38.4884 5.5216 -0.0598 -0.0300

Report data Creative Commons License
This HTML file Creative Commons License