GENERAL INFO

Title: 000002727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 O 3 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: -1580.93513569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3413 -3.7289 2.5128 5.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7456 -132.1933 -112.5960 -0.7329 -4.9412 1.9948

JOB |

Energies

Energy Value Units
SCF Done: -1580.93512953 Eh
Zero-point correction 0.221265 Eh
Thermal correction to Energy 0.239966 Eh
Thermal correction to Enthalpy 0.240910 Eh
Thermal correction to Gibbs Free Energy 0.171639 Eh
Sum of electronic and zero-point Energies -1580.713865 Eh
Sum of electronic and thermal Energies -1580.695164 Eh
Sum of electronic and thermal Enthalpies -1580.694220 Eh
Sum of electronic and thermal Free Energies -1580.763490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2724 -3.5241 2.8738 5.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4743 -131.4204 -114.7251 1.6082 -4.4572 5.0916

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