GENERAL INFO

Title: 000105468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 N 3 O 3 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: -1636.15060609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0488 -0.2291 3.7447 3.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0395 -123.9391 -121.3911 -11.5586 -4.7936 -3.6777

JOB |

Energies

Energy Value Units
SCF Done: -1636.15053353 Eh
Zero-point correction 0.234351 Eh
Thermal correction to Energy 0.255100 Eh
Thermal correction to Enthalpy 0.256045 Eh
Thermal correction to Gibbs Free Energy 0.180266 Eh
Sum of electronic and zero-point Energies -1635.916183 Eh
Sum of electronic and thermal Energies -1635.895433 Eh
Sum of electronic and thermal Enthalpies -1635.894489 Eh
Sum of electronic and thermal Free Energies -1635.970267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8136 3.5137 1.4725 3.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2613 -117.6229 -123.2366 -1.3369 10.0292 -0.7869

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