GENERAL INFO

Title: 000070661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 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: -1943.34618760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5462 -9.3742 -1.5353 10.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4293 -127.9822 -132.9697 6.5225 9.2187 -0.6709

JOB |

Energies

Energy Value Units
SCF Done: -1943.34608249 Eh
Zero-point correction 0.194072 Eh
Thermal correction to Energy 0.212172 Eh
Thermal correction to Enthalpy 0.213116 Eh
Thermal correction to Gibbs Free Energy 0.147203 Eh
Sum of electronic and zero-point Energies -1943.152010 Eh
Sum of electronic and thermal Energies -1943.133910 Eh
Sum of electronic and thermal Enthalpies -1943.132966 Eh
Sum of electronic and thermal Free Energies -1943.198879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3029 9.4494 1.8961 11.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4825 -124.7599 -131.4407 -10.0919 -9.5259 -0.3410

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