GENERAL INFO

Title: 000085542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 2 O 4 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: -1886.78746304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0386 2.3732 -2.6516 4.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1931 -129.7812 -160.1828 -4.7026 -6.3192 -6.2684

JOB |

Energies

Energy Value Units
SCF Done: -1886.78741626 Eh
Zero-point correction 0.304956 Eh
Thermal correction to Energy 0.329357 Eh
Thermal correction to Enthalpy 0.330301 Eh
Thermal correction to Gibbs Free Energy 0.248927 Eh
Sum of electronic and zero-point Energies -1886.482460 Eh
Sum of electronic and thermal Energies -1886.458059 Eh
Sum of electronic and thermal Enthalpies -1886.457115 Eh
Sum of electronic and thermal Free Energies -1886.538489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2984 2.4349 2.3679 4.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2510 -128.1007 -161.0913 -3.4926 -7.4422 2.6806

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