GENERAL INFO

Title: 000295756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Cl2N3O2S
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: -2212.10355687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2130 0.5556 -1.5940 1.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2690 -133.2669 -162.7010 14.1550 -8.9146 1.0312

JOB |

Energies

Energy Value Units
SCF Done: -2212.10354537 Eh
Zero-point correction 0.277379 Eh
Thermal correction to Energy 0.299843 Eh
Thermal correction to Enthalpy 0.300787 Eh
Thermal correction to Gibbs Free Energy 0.222267 Eh
Sum of electronic and zero-point Energies -2211.826166 Eh
Sum of electronic and thermal Energies -2211.803703 Eh
Sum of electronic and thermal Enthalpies -2211.802759 Eh
Sum of electronic and thermal Free Energies -2211.881279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1022 -1.2577 1.1413 1.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3165 -148.6881 -154.9869 -23.0237 -2.1455 8.9306

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