GENERAL INFO

Title: 000265316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11HCl4N3O4S
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: -3121.62035912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0195 -0.3933 0.0033 7.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0703 -175.2901 -160.1276 8.7737 -0.0088 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -3121.62036147 Eh
Zero-point correction 0.108900 Eh
Thermal correction to Energy 0.129336 Eh
Thermal correction to Enthalpy 0.130280 Eh
Thermal correction to Gibbs Free Energy 0.056397 Eh
Sum of electronic and zero-point Energies -3121.511461 Eh
Sum of electronic and thermal Energies -3121.491026 Eh
Sum of electronic and thermal Enthalpies -3121.490081 Eh
Sum of electronic and thermal Free Energies -3121.563964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0219 0.3490 -0.0028 7.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3064 -175.1055 -160.1277 -8.1343 0.0151 0.0045

Report data Creative Commons License
This HTML file Creative Commons License