GENERAL INFO

Title: 000001564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1562.72568617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1528 3.6699 1.2066 4.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3634 -104.2513 -107.2893 -1.5490 2.7874 0.3984

JOB |

Energies

Energy Value Units
SCF Done: -1562.72569841 Eh
Zero-point correction 0.203007 Eh
Thermal correction to Energy 0.220425 Eh
Thermal correction to Enthalpy 0.221369 Eh
Thermal correction to Gibbs Free Energy 0.156956 Eh
Sum of electronic and zero-point Energies -1562.522692 Eh
Sum of electronic and thermal Energies -1562.505273 Eh
Sum of electronic and thermal Enthalpies -1562.504329 Eh
Sum of electronic and thermal Free Energies -1562.568742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0897 3.3170 -2.0460 4.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6987 -104.0690 -107.2887 2.2516 2.5029 -1.5374

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