GENERAL INFO

Title: 000002343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 3 O 4 S 3
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: -2697.40914388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1595 2.6684 -5.8139 9.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2966 -164.2892 -201.8274 17.2280 0.3973 6.1440

JOB |

Energies

Energy Value Units
SCF Done: -2697.40908345 Eh
Zero-point correction 0.271330 Eh
Thermal correction to Energy 0.296944 Eh
Thermal correction to Enthalpy 0.297888 Eh
Thermal correction to Gibbs Free Energy 0.214565 Eh
Sum of electronic and zero-point Energies -2697.137753 Eh
Sum of electronic and thermal Energies -2697.112140 Eh
Sum of electronic and thermal Enthalpies -2697.111195 Eh
Sum of electronic and thermal Free Energies -2697.194519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5395 -8.3153 -1.5580 9.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4611 -197.8660 -183.5347 12.7003 -19.3517 -9.9045

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