GENERAL INFO

Title: 000184554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 3 O 1 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: -1483.68558468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2964 -4.7214 1.2089 4.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1156 -109.5107 -111.9671 23.7587 -0.5152 -1.2867

JOB |

Energies

Energy Value Units
SCF Done: -1483.68558797 Eh
Zero-point correction 0.187276 Eh
Thermal correction to Energy 0.203131 Eh
Thermal correction to Enthalpy 0.204075 Eh
Thermal correction to Gibbs Free Energy 0.141813 Eh
Sum of electronic and zero-point Energies -1483.498312 Eh
Sum of electronic and thermal Energies -1483.482457 Eh
Sum of electronic and thermal Enthalpies -1483.481513 Eh
Sum of electronic and thermal Free Energies -1483.543775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3703 -4.1084 2.6118 4.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6833 -109.2861 -111.6078 24.1864 -7.3645 -0.8566

Report data Creative Commons License
This HTML file Creative Commons License