GENERAL INFO

Title: 000183387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113367
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: -1406.41697453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5289 2.6066 0.5599 2.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7391 -107.2267 -95.9996 -0.0191 1.6628 0.8364

JOB |

Energies

Energy Value Units
SCF Done: -1406.41694068 Eh
Zero-point correction 0.163516 Eh
Thermal correction to Energy 0.178883 Eh
Thermal correction to Enthalpy 0.179827 Eh
Thermal correction to Gibbs Free Energy 0.119534 Eh
Sum of electronic and zero-point Energies -1406.253424 Eh
Sum of electronic and thermal Energies -1406.238058 Eh
Sum of electronic and thermal Enthalpies -1406.237114 Eh
Sum of electronic and thermal Free Energies -1406.297407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7690 2.5433 -0.5729 2.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1258 -107.2738 -95.9170 3.2484 1.4608 -0.8332

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