GENERAL INFO

Title: 000184601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 5 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: -1552.69494494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2839 4.5664 1.5384 4.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2821 -108.0976 -102.1171 4.9099 -1.3397 2.9885

JOB |

Energies

Energy Value Units
SCF Done: -1552.69493909 Eh
Zero-point correction 0.162384 Eh
Thermal correction to Energy 0.177625 Eh
Thermal correction to Enthalpy 0.178569 Eh
Thermal correction to Gibbs Free Energy 0.116747 Eh
Sum of electronic and zero-point Energies -1552.532556 Eh
Sum of electronic and thermal Energies -1552.517314 Eh
Sum of electronic and thermal Enthalpies -1552.516370 Eh
Sum of electronic and thermal Free Energies -1552.578192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9914 -4.2374 1.7149 4.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1732 -109.0489 -102.8865 8.2798 -7.2802 -0.5673

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