GENERAL INFO

Title: 000005810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -475.770647856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1341 -0.3017 -0.1278 2.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5998 -54.6954 -50.1968 -7.0873 0.6449 1.8962

JOB |

Energies

Energy Value Units
SCF Done: -475.770633824 Eh
Zero-point correction 0.144414 Eh
Thermal correction to Energy 0.153175 Eh
Thermal correction to Enthalpy 0.154120 Eh
Thermal correction to Gibbs Free Energy 0.109836 Eh
Sum of electronic and zero-point Energies -475.626220 Eh
Sum of electronic and thermal Energies -475.617458 Eh
Sum of electronic and thermal Enthalpies -475.616514 Eh
Sum of electronic and thermal Free Energies -475.660798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1379 -0.1917 -0.2343 2.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6359 -55.5548 -50.1013 -7.2260 0.7239 2.0165

Report data Creative Commons License
This HTML file Creative Commons License