GENERAL INFO

Title: 000097413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1466.68296482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3255 1.1238 -0.2292 1.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2059 -114.3520 -101.1871 -12.0821 0.4598 0.7885

JOB |

Energies

Energy Value Units
SCF Done: -1466.68296957 Eh
Zero-point correction 0.189687 Eh
Thermal correction to Energy 0.205272 Eh
Thermal correction to Enthalpy 0.206216 Eh
Thermal correction to Gibbs Free Energy 0.144646 Eh
Sum of electronic and zero-point Energies -1466.493283 Eh
Sum of electronic and thermal Energies -1466.477698 Eh
Sum of electronic and thermal Enthalpies -1466.476754 Eh
Sum of electronic and thermal Free Energies -1466.538323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3112 -1.1339 0.1968 1.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3376 -113.8595 -101.2882 12.8481 -0.2830 0.6396

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