GENERAL INFO

Title: 000150397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99978
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: -1595.59868602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9042 1.9145 1.8144 3.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8922 -137.9636 -115.0287 2.4367 2.0300 -3.4493

JOB |

Energies

Energy Value Units
SCF Done: -1595.59863932 Eh
Zero-point correction 0.176603 Eh
Thermal correction to Energy 0.191937 Eh
Thermal correction to Enthalpy 0.192882 Eh
Thermal correction to Gibbs Free Energy 0.132574 Eh
Sum of electronic and zero-point Energies -1595.422036 Eh
Sum of electronic and thermal Energies -1595.406702 Eh
Sum of electronic and thermal Enthalpies -1595.405758 Eh
Sum of electronic and thermal Free Energies -1595.466065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2127 -2.2318 -0.3081 3.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4976 -131.6778 -119.2256 -9.4915 0.0289 9.9948

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