GENERAL INFO

Title: 000158871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 1 N 3 O 2 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: -1406.41172728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2681 2.5076 -0.0089 2.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8740 -107.2634 -96.3246 4.3422 0.0062 0.0323

JOB |

Energies

Energy Value Units
SCF Done: -1406.41177266 Eh
Zero-point correction 0.162847 Eh
Thermal correction to Energy 0.176811 Eh
Thermal correction to Enthalpy 0.177755 Eh
Thermal correction to Gibbs Free Energy 0.121630 Eh
Sum of electronic and zero-point Energies -1406.248926 Eh
Sum of electronic and thermal Energies -1406.234962 Eh
Sum of electronic and thermal Enthalpies -1406.234018 Eh
Sum of electronic and thermal Free Energies -1406.290143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1159 2.5192 0.0005 2.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3711 -107.8868 -96.3244 1.2993 -0.0052 0.0065

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