GENERAL INFO

Title: 000099768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 3 O 6 S 2
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: -2183.31468243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0646 2.5305 3.8966 4.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2212 -160.4130 -157.1881 -2.7090 -0.8567 1.9692

JOB |

Energies

Energy Value Units
SCF Done: -2183.31467278 Eh
Zero-point correction 0.236611 Eh
Thermal correction to Energy 0.260151 Eh
Thermal correction to Enthalpy 0.261095 Eh
Thermal correction to Gibbs Free Energy 0.179622 Eh
Sum of electronic and zero-point Energies -2183.078061 Eh
Sum of electronic and thermal Energies -2183.054522 Eh
Sum of electronic and thermal Enthalpies -2183.053578 Eh
Sum of electronic and thermal Free Energies -2183.135051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6824 -1.2394 4.5521 4.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9969 -160.3891 -156.7844 -1.2409 -2.6815 -1.9163

Report data Creative Commons License
This HTML file Creative Commons License