GENERAL INFO

Title: 000178054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 3 O 1 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: -1482.49459099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6043 -3.1760 0.0005 3.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2915 -101.0333 -112.2241 -11.3714 -0.0224 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1482.49458926 Eh
Zero-point correction 0.165844 Eh
Thermal correction to Energy 0.179634 Eh
Thermal correction to Enthalpy 0.180578 Eh
Thermal correction to Gibbs Free Energy 0.122961 Eh
Sum of electronic and zero-point Energies -1482.328745 Eh
Sum of electronic and thermal Energies -1482.314955 Eh
Sum of electronic and thermal Enthalpies -1482.314011 Eh
Sum of electronic and thermal Free Energies -1482.371628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5771 -3.1896 -0.0030 3.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2447 -102.4849 -112.2239 11.2126 -0.0151 0.0190

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