GENERAL INFO

Title: 000093687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -474.581532606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0322 0.8453 -1.0904 1.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5846 -50.4762 -50.6435 0.1984 -0.5071 -3.6987

JOB |

Energies

Energy Value Units
SCF Done: -474.581525715 Eh
Zero-point correction 0.121193 Eh
Thermal correction to Energy 0.129702 Eh
Thermal correction to Enthalpy 0.130646 Eh
Thermal correction to Gibbs Free Energy 0.087569 Eh
Sum of electronic and zero-point Energies -474.460333 Eh
Sum of electronic and thermal Energies -474.451824 Eh
Sum of electronic and thermal Enthalpies -474.450879 Eh
Sum of electronic and thermal Free Energies -474.493957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1130 -0.8577 1.0749 1.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3278 -50.5969 -50.8174 -1.9634 0.5627 -3.6447

Report data Creative Commons License
This HTML file Creative Commons License