GENERAL INFO

Title: 000293476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN3O2S
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: -1598.10130920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 -3.4154 0.9227 3.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0507 -112.7593 -124.5102 -9.9507 -3.2955 -6.2345

JOB |

Energies

Energy Value Units
SCF Done: -1598.10133531 Eh
Zero-point correction 0.220995 Eh
Thermal correction to Energy 0.238861 Eh
Thermal correction to Enthalpy 0.239805 Eh
Thermal correction to Gibbs Free Energy 0.171080 Eh
Sum of electronic and zero-point Energies -1597.880340 Eh
Sum of electronic and thermal Energies -1597.862474 Eh
Sum of electronic and thermal Enthalpies -1597.861530 Eh
Sum of electronic and thermal Free Energies -1597.930255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1104 -3.5127 -0.4048 3.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7218 -112.0942 -127.0524 -9.2005 -7.4314 -1.0528

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