GENERAL INFO

Title: 000184547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 3 O 1 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: -1483.68816376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 -4.8793 -0.0003 4.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8258 -109.4134 -110.9451 23.4871 -0.0010 -0.0286

JOB |

Energies

Energy Value Units
SCF Done: -1483.68814980 Eh
Zero-point correction 0.187650 Eh
Thermal correction to Energy 0.201792 Eh
Thermal correction to Enthalpy 0.202736 Eh
Thermal correction to Gibbs Free Energy 0.145237 Eh
Sum of electronic and zero-point Energies -1483.500500 Eh
Sum of electronic and thermal Energies -1483.486358 Eh
Sum of electronic and thermal Enthalpies -1483.485414 Eh
Sum of electronic and thermal Free Energies -1483.542913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1466 -4.8139 -0.0049 4.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4585 -106.4455 -110.9451 -25.2966 -0.0201 0.0229

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