GENERAL INFO

Title: 000285591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN3O2S
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: -1443.50080384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5299 1.4603 -1.8037 5.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0811 -98.9773 -98.7635 17.2616 -4.6948 5.5907

JOB |

Energies

Energy Value Units
SCF Done: -1443.50078578 Eh
Zero-point correction 0.152317 Eh
Thermal correction to Energy 0.166759 Eh
Thermal correction to Enthalpy 0.167703 Eh
Thermal correction to Gibbs Free Energy 0.108398 Eh
Sum of electronic and zero-point Energies -1443.348469 Eh
Sum of electronic and thermal Energies -1443.334027 Eh
Sum of electronic and thermal Enthalpies -1443.333083 Eh
Sum of electronic and thermal Free Energies -1443.392387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4978 -3.9671 -0.0199 5.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7550 -115.0162 -95.9082 -12.2093 0.1976 -0.0023

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