GENERAL INFO

Title: 000022880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 4
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: -550.932035040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2864 -0.9447 -0.2443 1.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9922 -58.4145 -64.0142 -2.2146 -0.6458 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -550.932047206 Eh
Zero-point correction 0.145856 Eh
Thermal correction to Energy 0.157176 Eh
Thermal correction to Enthalpy 0.158120 Eh
Thermal correction to Gibbs Free Energy 0.107407 Eh
Sum of electronic and zero-point Energies -550.786192 Eh
Sum of electronic and thermal Energies -550.774871 Eh
Sum of electronic and thermal Enthalpies -550.773927 Eh
Sum of electronic and thermal Free Energies -550.824640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2469 -1.0262 -0.0040 1.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9469 -58.7228 -63.7592 -1.8419 -1.4350 -0.7677

Report data Creative Commons License
This HTML file Creative Commons License