GENERAL INFO

Title: 000198963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 1 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: -1679.28299107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9624 -8.1873 -1.3009 8.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9623 -131.8233 -120.9429 2.3774 -19.9381 -3.7433

JOB |

Energies

Energy Value Units
SCF Done: -1679.28298779 Eh
Zero-point correction 0.265106 Eh
Thermal correction to Energy 0.286345 Eh
Thermal correction to Enthalpy 0.287289 Eh
Thermal correction to Gibbs Free Energy 0.210794 Eh
Sum of electronic and zero-point Energies -1679.017882 Eh
Sum of electronic and thermal Energies -1678.996643 Eh
Sum of electronic and thermal Enthalpies -1678.995699 Eh
Sum of electronic and thermal Free Energies -1679.072194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2570 8.2133 0.1522 8.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5842 -128.4465 -123.3282 1.7661 22.6085 -3.4803

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