GENERAL INFO

Title: 000210366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1999.93584459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0540 2.4419 2.8317 3.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1331 -126.2695 -126.3182 10.9318 1.3538 10.9304

JOB |

Energies

Energy Value Units
SCF Done: -1999.93580563 Eh
Zero-point correction 0.231707 Eh
Thermal correction to Energy 0.252818 Eh
Thermal correction to Enthalpy 0.253763 Eh
Thermal correction to Gibbs Free Energy 0.176234 Eh
Sum of electronic and zero-point Energies -1999.704099 Eh
Sum of electronic and thermal Energies -1999.682987 Eh
Sum of electronic and thermal Enthalpies -1999.682043 Eh
Sum of electronic and thermal Free Energies -1999.759571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1486 3.6919 -0.3781 3.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8154 -113.2443 -136.3567 -11.4785 -4.6076 -0.6397

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