GENERAL INFO

Title: 000015763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -2069.88990366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2960 8.8073 -1.6328 9.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2615 -142.7890 -135.0337 -13.8618 -19.6633 6.2186

JOB |

Energies

Energy Value Units
SCF Done: -2069.88991901 Eh
Zero-point correction 0.213122 Eh
Thermal correction to Energy 0.234086 Eh
Thermal correction to Enthalpy 0.235030 Eh
Thermal correction to Gibbs Free Energy 0.162875 Eh
Sum of electronic and zero-point Energies -2069.676797 Eh
Sum of electronic and thermal Energies -2069.655833 Eh
Sum of electronic and thermal Enthalpies -2069.654889 Eh
Sum of electronic and thermal Free Energies -2069.727044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7527 9.0616 1.1878 9.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7909 -140.8470 -136.1655 15.1798 -19.9301 -6.1856

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