GENERAL INFO

Title: 000066796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39130
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: -1482.93656010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0153 -3.6754 -4.4564 5.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8246 -97.5203 -94.9430 -7.1453 14.5143 -1.3169

JOB |

Energies

Energy Value Units
SCF Done: -1482.93654473 Eh
Zero-point correction 0.123898 Eh
Thermal correction to Energy 0.138113 Eh
Thermal correction to Enthalpy 0.139057 Eh
Thermal correction to Gibbs Free Energy 0.081247 Eh
Sum of electronic and zero-point Energies -1482.812646 Eh
Sum of electronic and thermal Energies -1482.798431 Eh
Sum of electronic and thermal Enthalpies -1482.797487 Eh
Sum of electronic and thermal Free Energies -1482.855298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6663 -3.6347 4.5545 5.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8349 -99.9423 -95.4161 9.1820 14.4780 0.3191

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