GENERAL INFO

Title: 000285616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClNO3S
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: -1604.16654811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4700 1.7678 1.5461 3.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0298 -120.8958 -132.8469 8.9602 -5.5294 6.8950

JOB |

Energies

Energy Value Units
SCF Done: -1604.16651705 Eh
Zero-point correction 0.261197 Eh
Thermal correction to Energy 0.281266 Eh
Thermal correction to Enthalpy 0.282211 Eh
Thermal correction to Gibbs Free Energy 0.208258 Eh
Sum of electronic and zero-point Energies -1603.905320 Eh
Sum of electronic and thermal Energies -1603.885251 Eh
Sum of electronic and thermal Enthalpies -1603.884307 Eh
Sum of electronic and thermal Free Energies -1603.958259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5624 1.5877 -1.5902 3.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8662 -132.5728 -122.4063 -3.6992 -10.1136 -7.3077

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