GENERAL INFO

Title: 000005469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 1 N 3 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: -1829.04485002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3083 3.1872 2.3619 4.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2563 -163.7350 -150.1436 -4.0350 4.8468 3.9071

JOB |

Energies

Energy Value Units
SCF Done: -1829.04476985 Eh
Zero-point correction 0.316665 Eh
Thermal correction to Energy 0.338922 Eh
Thermal correction to Enthalpy 0.339866 Eh
Thermal correction to Gibbs Free Energy 0.261725 Eh
Sum of electronic and zero-point Energies -1828.728104 Eh
Sum of electronic and thermal Energies -1828.705848 Eh
Sum of electronic and thermal Enthalpies -1828.704903 Eh
Sum of electronic and thermal Free Energies -1828.783045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3076 2.6011 -2.9958 4.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6060 -165.4707 -149.3159 4.9442 4.1911 -0.1926

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