GENERAL INFO

Title: 000068809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 4 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: -1483.00321533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8033 -1.0605 -1.7488 3.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5925 -96.9750 -101.3727 8.3656 -6.0741 2.2026

JOB |

Energies

Energy Value Units
SCF Done: -1483.00319846 Eh
Zero-point correction 0.124524 Eh
Thermal correction to Energy 0.138811 Eh
Thermal correction to Enthalpy 0.139756 Eh
Thermal correction to Gibbs Free Energy 0.080883 Eh
Sum of electronic and zero-point Energies -1482.878674 Eh
Sum of electronic and thermal Energies -1482.864387 Eh
Sum of electronic and thermal Enthalpies -1482.863443 Eh
Sum of electronic and thermal Free Energies -1482.922316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7371 0.1461 -2.1281 3.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2684 -101.1488 -98.6361 10.0321 0.2230 3.5622

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