GENERAL INFO

Title: 000153000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98459
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: -360.138662329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8062 -0.4513 -0.6690 6.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3937 -36.2318 -41.5566 1.0464 0.7326 1.5481

JOB |

Energies

Energy Value Units
SCF Done: -360.138662108 Eh
Zero-point correction 0.087052 Eh
Thermal correction to Energy 0.093914 Eh
Thermal correction to Enthalpy 0.094858 Eh
Thermal correction to Gibbs Free Energy 0.055369 Eh
Sum of electronic and zero-point Energies -360.051610 Eh
Sum of electronic and thermal Energies -360.044748 Eh
Sum of electronic and thermal Enthalpies -360.043804 Eh
Sum of electronic and thermal Free Energies -360.083293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8064 0.4641 -0.6581 6.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3446 -36.2605 -41.5314 0.8811 -0.7442 -1.5719

Report data Creative Commons License
This HTML file Creative Commons License