GENERAL INFO

Title: 000132875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 1 N 2 O 2 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: -1501.14716045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7844 -1.6519 -0.0004 4.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7348 -104.2092 -107.8945 17.1572 0.0017 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1501.14715803 Eh
Zero-point correction 0.132554 Eh
Thermal correction to Energy 0.145460 Eh
Thermal correction to Enthalpy 0.146404 Eh
Thermal correction to Gibbs Free Energy 0.091751 Eh
Sum of electronic and zero-point Energies -1501.014604 Eh
Sum of electronic and thermal Energies -1501.001698 Eh
Sum of electronic and thermal Enthalpies -1501.000754 Eh
Sum of electronic and thermal Free Energies -1501.055407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7938 1.6304 0.0004 4.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6889 -104.2875 -107.8945 -17.4714 -0.0021 -0.0003

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