GENERAL INFO

Title: 000067132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 1 O 5 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: -1518.81848262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0005 -3.7122 1.6217 4.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0930 -94.3036 -96.4608 -7.7453 -7.5953 1.3509

JOB |

Energies

Energy Value Units
SCF Done: -1518.81847043 Eh
Zero-point correction 0.099581 Eh
Thermal correction to Energy 0.113508 Eh
Thermal correction to Enthalpy 0.114453 Eh
Thermal correction to Gibbs Free Energy 0.057110 Eh
Sum of electronic and zero-point Energies -1518.718889 Eh
Sum of electronic and thermal Energies -1518.704962 Eh
Sum of electronic and thermal Enthalpies -1518.704018 Eh
Sum of electronic and thermal Free Energies -1518.761360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5257 -3.8312 1.5674 4.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5424 -97.0616 -96.7531 -9.0496 -8.0171 0.3743

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