GENERAL INFO

Title: 000094779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 2 O 4 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: -1732.19260847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8775 2.0906 -0.1862 6.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3717 -153.3389 -128.2890 2.0644 -0.1302 7.9206

JOB |

Energies

Energy Value Units
SCF Done: -1732.19263496 Eh
Zero-point correction 0.240833 Eh
Thermal correction to Energy 0.259475 Eh
Thermal correction to Enthalpy 0.260420 Eh
Thermal correction to Gibbs Free Energy 0.191717 Eh
Sum of electronic and zero-point Energies -1731.951802 Eh
Sum of electronic and thermal Energies -1731.933159 Eh
Sum of electronic and thermal Enthalpies -1731.932215 Eh
Sum of electronic and thermal Free Energies -1732.000918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1455 -0.8988 -0.6060 6.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0213 -154.7170 -126.1449 -3.1558 -1.8790 -0.3361

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