GENERAL INFO

Title: 000035656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Cl 1 N 3 O 1 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: -1526.50793522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4764 -7.0324 0.4233 7.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4505 -126.4911 -115.4218 2.0023 -0.7576 0.1262

JOB |

Energies

Energy Value Units
SCF Done: -1526.50792466 Eh
Zero-point correction 0.280144 Eh
Thermal correction to Energy 0.300008 Eh
Thermal correction to Enthalpy 0.300952 Eh
Thermal correction to Gibbs Free Energy 0.228124 Eh
Sum of electronic and zero-point Energies -1526.227781 Eh
Sum of electronic and thermal Energies -1526.207917 Eh
Sum of electronic and thermal Enthalpies -1526.206973 Eh
Sum of electronic and thermal Free Energies -1526.279801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2212 -7.0489 -0.3595 7.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3906 -124.6751 -115.4147 -2.5853 -0.7918 -0.0258

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