GENERAL INFO

Title: 000120999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 4 S 2
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: -1959.34085140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7513 7.7613 -4.9454 9.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5320 -132.1973 -129.3409 -14.5755 -7.1358 4.6413

JOB |

Energies

Energy Value Units
SCF Done: -1959.34075267 Eh
Zero-point correction 0.181582 Eh
Thermal correction to Energy 0.199636 Eh
Thermal correction to Enthalpy 0.200580 Eh
Thermal correction to Gibbs Free Energy 0.135115 Eh
Sum of electronic and zero-point Energies -1959.159170 Eh
Sum of electronic and thermal Energies -1959.141117 Eh
Sum of electronic and thermal Enthalpies -1959.140173 Eh
Sum of electronic and thermal Free Energies -1959.205638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9696 8.1825 -4.6298 9.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5953 -129.7423 -129.7624 -17.2449 -5.5719 3.4232

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