GENERAL INFO

Title: 000113071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 1 O 3 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: -1563.89600498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5217 -3.0842 -0.9691 6.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1455 -127.8544 -109.3704 2.2416 -0.7385 5.1304

JOB |

Energies

Energy Value Units
SCF Done: -1563.89593395 Eh
Zero-point correction 0.211588 Eh
Thermal correction to Energy 0.228908 Eh
Thermal correction to Enthalpy 0.229852 Eh
Thermal correction to Gibbs Free Energy 0.165235 Eh
Sum of electronic and zero-point Energies -1563.684346 Eh
Sum of electronic and thermal Energies -1563.667026 Eh
Sum of electronic and thermal Enthalpies -1563.666082 Eh
Sum of electronic and thermal Free Energies -1563.730699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6327 3.0215 0.2746 6.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6219 -122.3058 -113.2800 -2.1628 1.9863 8.9377

Report data Creative Commons License
This HTML file Creative Commons License