GENERAL INFO

Title: 000089893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 N 2 O 6 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: -1687.31516041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7113 -2.9348 2.5506 3.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2634 -118.6216 -111.2743 14.3251 16.8137 -0.8861

JOB |

Energies

Energy Value Units
SCF Done: -1687.31514628 Eh
Zero-point correction 0.125535 Eh
Thermal correction to Energy 0.142697 Eh
Thermal correction to Enthalpy 0.143642 Eh
Thermal correction to Gibbs Free Energy 0.079381 Eh
Sum of electronic and zero-point Energies -1687.189612 Eh
Sum of electronic and thermal Energies -1687.172449 Eh
Sum of electronic and thermal Enthalpies -1687.171505 Eh
Sum of electronic and thermal Free Energies -1687.235765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8932 -2.7799 2.6642 3.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6998 -118.1538 -113.1299 16.1042 15.3104 -0.8592

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