GENERAL INFO

Title: 000268215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClNO4S
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: -1870.75824137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5201 0.2328 4.3460 4.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8949 -144.1534 -176.7742 5.4153 3.2056 -9.3020

JOB |

Energies

Energy Value Units
SCF Done: -1870.75833019 Eh
Zero-point correction 0.314229 Eh
Thermal correction to Energy 0.339697 Eh
Thermal correction to Enthalpy 0.340642 Eh
Thermal correction to Gibbs Free Energy 0.253355 Eh
Sum of electronic and zero-point Energies -1870.444102 Eh
Sum of electronic and thermal Energies -1870.418633 Eh
Sum of electronic and thermal Enthalpies -1870.417689 Eh
Sum of electronic and thermal Free Energies -1870.504975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7101 1.3552 -4.3479 4.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1163 -156.4010 -165.0595 -3.4940 8.5645 18.1072

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