GENERAL INFO

Title: 000052397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 4 S 1
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: -1561.52003436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1398 2.6991 -0.8247 2.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5434 -119.8477 -111.1193 -7.6315 3.6449 5.9371

JOB |

Energies

Energy Value Units
SCF Done: -1561.52001508 Eh
Zero-point correction 0.178629 Eh
Thermal correction to Energy 0.196000 Eh
Thermal correction to Enthalpy 0.196944 Eh
Thermal correction to Gibbs Free Energy 0.130835 Eh
Sum of electronic and zero-point Energies -1561.341386 Eh
Sum of electronic and thermal Energies -1561.324015 Eh
Sum of electronic and thermal Enthalpies -1561.323071 Eh
Sum of electronic and thermal Free Energies -1561.389180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3886 -1.6028 2.2946 2.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3223 -114.9154 -112.6475 -6.6671 9.3301 5.9301

Report data Creative Commons License
This HTML file Creative Commons License