GENERAL INFO

Title: 000106379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 5 S 1
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: -1675.92946183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3551 4.4035 1.9995 6.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1294 -129.4639 -127.1987 5.3755 7.9001 10.2086

JOB |

Energies

Energy Value Units
SCF Done: -1675.92947076 Eh
Zero-point correction 0.212048 Eh
Thermal correction to Energy 0.232286 Eh
Thermal correction to Enthalpy 0.233230 Eh
Thermal correction to Gibbs Free Energy 0.162234 Eh
Sum of electronic and zero-point Energies -1675.717423 Eh
Sum of electronic and thermal Energies -1675.697185 Eh
Sum of electronic and thermal Enthalpies -1675.696241 Eh
Sum of electronic and thermal Free Energies -1675.767237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3507 4.0079 2.7129 6.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2439 -127.4147 -129.8529 8.1327 3.2195 8.9337

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