GENERAL INFO

Title: 000079439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 N 2 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: -1651.43861747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0519 0.5313 0.2862 1.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9543 -124.4001 -116.9384 -3.8125 -1.7564 -2.4122

JOB |

Energies

Energy Value Units
SCF Done: -1651.43859728 Eh
Zero-point correction 0.150978 Eh
Thermal correction to Energy 0.167753 Eh
Thermal correction to Enthalpy 0.168697 Eh
Thermal correction to Gibbs Free Energy 0.103548 Eh
Sum of electronic and zero-point Energies -1651.287619 Eh
Sum of electronic and thermal Energies -1651.270845 Eh
Sum of electronic and thermal Enthalpies -1651.269900 Eh
Sum of electronic and thermal Free Energies -1651.335049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0561 -0.4661 0.3716 1.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0472 -124.0041 -117.3402 -3.2140 3.4750 2.6025

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