GENERAL INFO

Title: 000066627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 N 2 O 7 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: -1723.09608310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3823 -0.0497 -1.5577 2.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5948 -133.4405 -112.1477 0.4817 6.5126 0.4789

JOB |

Energies

Energy Value Units
SCF Done: -1723.09607956 Eh
Zero-point correction 0.100069 Eh
Thermal correction to Energy 0.116879 Eh
Thermal correction to Enthalpy 0.117823 Eh
Thermal correction to Gibbs Free Energy 0.053164 Eh
Sum of electronic and zero-point Energies -1722.996011 Eh
Sum of electronic and thermal Energies -1722.979201 Eh
Sum of electronic and thermal Enthalpies -1722.978257 Eh
Sum of electronic and thermal Free Energies -1723.042916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3900 0.0010 1.5516 2.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5046 -133.4583 -112.2892 -0.0022 -6.5084 0.0006

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