GENERAL INFO

Title: 000153232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 N 3 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: -1595.60622764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3058 1.6582 -1.2937 5.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9246 -126.2520 -123.6046 -3.3762 2.0503 6.4548

JOB |

Energies

Energy Value Units
SCF Done: -1595.60622632 Eh
Zero-point correction 0.176863 Eh
Thermal correction to Energy 0.192217 Eh
Thermal correction to Enthalpy 0.193161 Eh
Thermal correction to Gibbs Free Energy 0.129778 Eh
Sum of electronic and zero-point Energies -1595.429363 Eh
Sum of electronic and thermal Energies -1595.414010 Eh
Sum of electronic and thermal Enthalpies -1595.413066 Eh
Sum of electronic and thermal Free Energies -1595.476448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2664 -2.1956 0.1220 5.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1865 -131.6964 -118.3266 -4.2504 0.9394 -0.7419

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