GENERAL INFO

Title: 000129236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1597.89902667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4162 3.0632 4.1229 5.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6146 -121.5688 -123.2411 0.1119 -12.7158 -2.8705

JOB |

Energies

Energy Value Units
SCF Done: -1597.89903286 Eh
Zero-point correction 0.217811 Eh
Thermal correction to Energy 0.235110 Eh
Thermal correction to Enthalpy 0.236054 Eh
Thermal correction to Gibbs Free Energy 0.172220 Eh
Sum of electronic and zero-point Energies -1597.681222 Eh
Sum of electronic and thermal Energies -1597.663923 Eh
Sum of electronic and thermal Enthalpies -1597.662979 Eh
Sum of electronic and thermal Free Energies -1597.726813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3331 -2.9691 -4.2177 5.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8013 -122.1797 -125.6882 0.2307 12.9012 -2.4434

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