GENERAL INFO

Title: 000283047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13IN2O3S
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: -1132.37482645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1871 -4.9240 0.6421 7.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5316 -124.4039 -121.7615 16.7887 10.8872 0.5858

JOB |

Energies

Energy Value Units
SCF Done: -1132.37478584 Eh
Zero-point correction 0.219962 Eh
Thermal correction to Energy 0.238928 Eh
Thermal correction to Enthalpy 0.239872 Eh
Thermal correction to Gibbs Free Energy 0.168658 Eh
Sum of electronic and zero-point Energies -1132.154824 Eh
Sum of electronic and thermal Energies -1132.135858 Eh
Sum of electronic and thermal Enthalpies -1132.134914 Eh
Sum of electronic and thermal Free Energies -1132.206128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3656 -1.5916 4.4988 7.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7289 -125.7301 -125.3991 1.4898 26.2368 -1.3427

Report data Creative Commons License
This HTML file Creative Commons License