GENERAL INFO

Title: 000081963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2 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: -1274.98762213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2918 4.2858 -0.1129 4.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7680 -80.2093 -81.5573 1.5739 -14.0570 -0.9419

JOB |

Energies

Energy Value Units
SCF Done: -1274.98765974 Eh
Zero-point correction 0.125365 Eh
Thermal correction to Energy 0.137116 Eh
Thermal correction to Enthalpy 0.138061 Eh
Thermal correction to Gibbs Free Energy 0.084485 Eh
Sum of electronic and zero-point Energies -1274.862294 Eh
Sum of electronic and thermal Energies -1274.850543 Eh
Sum of electronic and thermal Enthalpies -1274.849599 Eh
Sum of electronic and thermal Free Energies -1274.903174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7265 3.8558 -1.1524 4.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0275 -81.3660 -78.8311 -2.1642 -15.3968 1.3125

Report data Creative Commons License
This HTML file Creative Commons License