GENERAL INFO

Title: 000157195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1403.03932030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2765 0.7559 -0.9341 1.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1407 -101.3525 -89.0772 -6.6582 1.7033 -0.1134

JOB |

Energies

Energy Value Units
SCF Done: -1403.03934000 Eh
Zero-point correction 0.112145 Eh
Thermal correction to Energy 0.125822 Eh
Thermal correction to Enthalpy 0.126766 Eh
Thermal correction to Gibbs Free Energy 0.070679 Eh
Sum of electronic and zero-point Energies -1402.927195 Eh
Sum of electronic and thermal Energies -1402.913518 Eh
Sum of electronic and thermal Enthalpies -1402.912574 Eh
Sum of electronic and thermal Free Energies -1402.968661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0450 -0.8171 -0.9224 1.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7904 -100.5951 -88.7589 8.6269 -0.7925 0.0827

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