GENERAL INFO

Title: 000066784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 N 2 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: -1498.96323506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0960 -4.0809 3.2371 5.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6207 -95.5530 -95.4951 -6.3994 -10.9548 4.6774

JOB |

Energies

Energy Value Units
SCF Done: -1498.96322407 Eh
Zero-point correction 0.112447 Eh
Thermal correction to Energy 0.126508 Eh
Thermal correction to Enthalpy 0.127453 Eh
Thermal correction to Gibbs Free Energy 0.070687 Eh
Sum of electronic and zero-point Energies -1498.850777 Eh
Sum of electronic and thermal Energies -1498.836716 Eh
Sum of electronic and thermal Enthalpies -1498.835771 Eh
Sum of electronic and thermal Free Energies -1498.892537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3842 4.2903 2.7268 5.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5147 -96.1156 -96.8317 -7.2384 11.1611 -4.4373

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