GENERAL INFO

Title: 000240532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN2O4S
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: -1538.28387899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8977 0.5134 -1.7802 9.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4751 -100.1398 -105.4023 7.9208 -8.0821 -5.2478

JOB |

Energies

Energy Value Units
SCF Done: -1538.28390398 Eh
Zero-point correction 0.138756 Eh
Thermal correction to Energy 0.155208 Eh
Thermal correction to Enthalpy 0.156152 Eh
Thermal correction to Gibbs Free Energy 0.091934 Eh
Sum of electronic and zero-point Energies -1538.145148 Eh
Sum of electronic and thermal Energies -1538.128696 Eh
Sum of electronic and thermal Enthalpies -1538.127752 Eh
Sum of electronic and thermal Free Energies -1538.191970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7643 -1.4299 -1.9342 9.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3713 -101.3274 -105.1919 8.2269 5.6188 4.4652

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