GENERAL INFO

Title: 000170541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2 O 3 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: -1425.11051637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4918 -0.9693 -2.2389 6.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5928 -84.7767 -95.7503 -0.7708 -12.4056 1.0927

JOB |

Energies

Energy Value Units
SCF Done: -1425.11048043 Eh
Zero-point correction 0.131875 Eh
Thermal correction to Energy 0.145957 Eh
Thermal correction to Enthalpy 0.146901 Eh
Thermal correction to Gibbs Free Energy 0.091398 Eh
Sum of electronic and zero-point Energies -1424.978605 Eh
Sum of electronic and thermal Energies -1424.964524 Eh
Sum of electronic and thermal Enthalpies -1424.963580 Eh
Sum of electronic and thermal Free Energies -1425.019083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3846 1.0104 2.4691 6.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8977 -84.7580 -97.6546 2.5807 10.8613 -0.0764

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