GENERAL INFO

Title: 000211051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18ClN2O2S
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1508.65637073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2518 3.5097 -0.2981 14.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0794 -98.2077 -104.3919 -9.6146 11.3265 -2.8838

JOB |

Energies

Energy Value Units
SCF Done: -1508.65627218 Eh
Zero-point correction 0.276452 Eh
Thermal correction to Energy 0.295086 Eh
Thermal correction to Enthalpy 0.296030 Eh
Thermal correction to Gibbs Free Energy 0.229310 Eh
Sum of electronic and zero-point Energies -1508.379820 Eh
Sum of electronic and thermal Energies -1508.361186 Eh
Sum of electronic and thermal Enthalpies -1508.360242 Eh
Sum of electronic and thermal Free Energies -1508.426962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0222 -1.6502 -0.9127 14.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0319 -106.3701 -99.4795 3.7588 0.0991 0.3057

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