GENERAL INFO

Title: 000120952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 1 N 3 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: -2031.84084379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2455 -6.7279 -1.1869 6.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9186 -124.4267 -127.5119 6.4426 -30.1900 4.4207

JOB |

Energies

Energy Value Units
SCF Done: -2031.84089114 Eh
Zero-point correction 0.205990 Eh
Thermal correction to Energy 0.227336 Eh
Thermal correction to Enthalpy 0.228280 Eh
Thermal correction to Gibbs Free Energy 0.154397 Eh
Sum of electronic and zero-point Energies -2031.634901 Eh
Sum of electronic and thermal Energies -2031.613555 Eh
Sum of electronic and thermal Enthalpies -2031.612611 Eh
Sum of electronic and thermal Free Energies -2031.686494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9046 6.8789 -0.2886 6.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5755 -124.4086 -129.4481 1.1744 31.0240 2.1089

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