GENERAL INFO

Title: 000071864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -2698.60109808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7231 -4.7227 3.9890 9.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6552 -187.2384 -179.3645 -7.3119 2.0788 16.2795

JOB |

Energies

Energy Value Units
SCF Done: -2698.60102944 Eh
Zero-point correction 0.294356 Eh
Thermal correction to Energy 0.321182 Eh
Thermal correction to Enthalpy 0.322126 Eh
Thermal correction to Gibbs Free Energy 0.234932 Eh
Sum of electronic and zero-point Energies -2698.306673 Eh
Sum of electronic and thermal Energies -2698.279847 Eh
Sum of electronic and thermal Enthalpies -2698.278903 Eh
Sum of electronic and thermal Free Energies -2698.366098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5908 -8.1520 0.3722 9.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4270 -202.9512 -180.1225 11.7999 -12.1103 -5.2365

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