GENERAL INFO

Title: 000113643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 1 N 3 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: -1483.85220777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1426 -1.8794 0.3147 1.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6259 -101.4749 -109.2121 5.1469 12.2472 -7.5449

JOB |

Energies

Energy Value Units
SCF Done: -1483.85223197 Eh
Zero-point correction 0.199146 Eh
Thermal correction to Energy 0.216119 Eh
Thermal correction to Enthalpy 0.217064 Eh
Thermal correction to Gibbs Free Energy 0.150964 Eh
Sum of electronic and zero-point Energies -1483.653086 Eh
Sum of electronic and thermal Energies -1483.636113 Eh
Sum of electronic and thermal Enthalpies -1483.635168 Eh
Sum of electronic and thermal Free Energies -1483.701268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1228 -1.7188 -0.8265 1.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0735 -104.0341 -104.1621 -11.0575 11.6184 6.3941

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