GENERAL INFO

Title: 000027724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1658.37990480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7332 0.5927 -2.6335 3.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5733 -88.3514 -126.0428 -21.7523 2.3774 8.5480

JOB |

Energies

Energy Value Units
SCF Done: -1658.37985694 Eh
Zero-point correction 0.255260 Eh
Thermal correction to Energy 0.276499 Eh
Thermal correction to Enthalpy 0.277443 Eh
Thermal correction to Gibbs Free Energy 0.199617 Eh
Sum of electronic and zero-point Energies -1658.124597 Eh
Sum of electronic and thermal Energies -1658.103358 Eh
Sum of electronic and thermal Enthalpies -1658.102414 Eh
Sum of electronic and thermal Free Energies -1658.180240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6856 -0.9561 -2.5751 3.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5081 -117.8954 -126.2753 -24.6652 -2.9157 8.3087

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