GENERAL INFO

Title: 000198611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 1 O 3
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -437.066194842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4305 1.2233 -1.4198 5.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7842 -61.5707 -57.0276 -15.9373 3.1440 2.1080

JOB |

Energies

Energy Value Units
SCF Done: -437.066184559 Eh
Zero-point correction 0.117391 Eh
Thermal correction to Energy 0.127519 Eh
Thermal correction to Enthalpy 0.128463 Eh
Thermal correction to Gibbs Free Energy 0.079263 Eh
Sum of electronic and zero-point Energies -436.948793 Eh
Sum of electronic and thermal Energies -436.938666 Eh
Sum of electronic and thermal Enthalpies -436.937721 Eh
Sum of electronic and thermal Free Energies -436.986921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3312 0.7362 1.1782 2.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1156 -56.2127 -52.7153 2.5155 5.9534 1.0394

Report data Creative Commons License
This HTML file Creative Commons License