GENERAL INFO

Title: 000097377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 5 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: -1663.72916747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4792 -1.0290 -0.0965 3.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5468 -122.9161 -107.5395 -5.0445 0.7333 0.8576

JOB |

Energies

Energy Value Units
SCF Done: -1663.72916443 Eh
Zero-point correction 0.140361 Eh
Thermal correction to Energy 0.157206 Eh
Thermal correction to Enthalpy 0.158150 Eh
Thermal correction to Gibbs Free Energy 0.091493 Eh
Sum of electronic and zero-point Energies -1663.588803 Eh
Sum of electronic and thermal Energies -1663.571959 Eh
Sum of electronic and thermal Enthalpies -1663.571015 Eh
Sum of electronic and thermal Free Energies -1663.637672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4027 1.2618 -0.0610 3.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1527 -122.2160 -107.7702 -2.4469 -1.6398 -1.9486

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