GENERAL INFO

Title: 000268680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3NO4S
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: -945.229213660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5359 0.5403 0.0011 2.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6095 -65.3214 -68.8807 13.4424 0.0043 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -945.229214614 Eh
Zero-point correction 0.080186 Eh
Thermal correction to Energy 0.089920 Eh
Thermal correction to Enthalpy 0.090864 Eh
Thermal correction to Gibbs Free Energy 0.043871 Eh
Sum of electronic and zero-point Energies -945.149029 Eh
Sum of electronic and thermal Energies -945.139294 Eh
Sum of electronic and thermal Enthalpies -945.138350 Eh
Sum of electronic and thermal Free Energies -945.185344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5412 -0.5150 0.0011 2.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3674 -65.2031 -68.8807 13.6621 -0.0044 0.0002

Report data Creative Commons License
This HTML file Creative Commons License