GENERAL INFO

Title: 000157199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1481.54842593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9202 1.0059 0.0006 1.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6395 -114.9130 -101.4547 -6.0008 -0.0151 -0.0654

JOB |

Energies

Energy Value Units
SCF Done: -1481.54846715 Eh
Zero-point correction 0.167764 Eh
Thermal correction to Energy 0.183524 Eh
Thermal correction to Enthalpy 0.184469 Eh
Thermal correction to Gibbs Free Energy 0.123062 Eh
Sum of electronic and zero-point Energies -1481.380704 Eh
Sum of electronic and thermal Energies -1481.364943 Eh
Sum of electronic and thermal Enthalpies -1481.363998 Eh
Sum of electronic and thermal Free Energies -1481.425405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8608 1.0573 0.0043 1.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6267 -115.4007 -101.4547 3.1609 0.0112 0.0025

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