GENERAL INFO

Title: 000116713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 1 N 5 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: -1938.25849258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8680 -0.5881 -2.5884 15.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6222 -157.7612 -159.1563 -14.0751 0.2572 -1.8687

JOB |

Energies

Energy Value Units
SCF Done: -1938.25846285 Eh
Zero-point correction 0.320611 Eh
Thermal correction to Energy 0.346350 Eh
Thermal correction to Enthalpy 0.347294 Eh
Thermal correction to Gibbs Free Energy 0.259882 Eh
Sum of electronic and zero-point Energies -1937.937852 Eh
Sum of electronic and thermal Energies -1937.912113 Eh
Sum of electronic and thermal Enthalpies -1937.911169 Eh
Sum of electronic and thermal Free Energies -1937.998581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8642 1.7626 2.0174 15.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8558 -156.0646 -158.3680 9.5041 3.7588 -1.9793

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