GENERAL INFO

Title: 000083296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55521
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: -1675.94551176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6223 -2.5020 -0.2059 9.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9486 -102.1850 -125.8032 14.2671 1.0323 1.4931

JOB |

Energies

Energy Value Units
SCF Done: -1675.94549669 Eh
Zero-point correction 0.213157 Eh
Thermal correction to Energy 0.232537 Eh
Thermal correction to Enthalpy 0.233481 Eh
Thermal correction to Gibbs Free Energy 0.164227 Eh
Sum of electronic and zero-point Energies -1675.732340 Eh
Sum of electronic and thermal Energies -1675.712960 Eh
Sum of electronic and thermal Enthalpies -1675.712016 Eh
Sum of electronic and thermal Free Energies -1675.781270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5741 2.6840 0.1292 9.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6344 -101.5303 -125.8510 14.5958 0.7742 1.0820

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