GENERAL INFO

Title: 000222078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7NO4
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: -511.672400520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8360 -0.0852 -0.4877 0.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5685 -42.1515 -61.4954 -0.5152 6.9557 0.4729

JOB |

Energies

Energy Value Units
SCF Done: -511.672379420 Eh
Zero-point correction 0.117361 Eh
Thermal correction to Energy 0.127493 Eh
Thermal correction to Enthalpy 0.128438 Eh
Thermal correction to Gibbs Free Energy 0.080989 Eh
Sum of electronic and zero-point Energies -511.555018 Eh
Sum of electronic and thermal Energies -511.544886 Eh
Sum of electronic and thermal Enthalpies -511.543942 Eh
Sum of electronic and thermal Free Energies -511.591391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0618 0.5973 0.7638 0.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2936 -54.2497 -52.3945 7.2920 -6.1600 6.3251

Report data Creative Commons License
This HTML file Creative Commons License