GENERAL INFO

Title: 000211671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN2S2
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: -1791.67184988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1312 -3.5208 4.1971 6.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0293 -123.7367 -116.6290 7.5820 -3.3710 11.5143

JOB |

Energies

Energy Value Units
SCF Done: -1791.67185946 Eh
Zero-point correction 0.220697 Eh
Thermal correction to Energy 0.236773 Eh
Thermal correction to Enthalpy 0.237718 Eh
Thermal correction to Gibbs Free Energy 0.175541 Eh
Sum of electronic and zero-point Energies -1791.451162 Eh
Sum of electronic and thermal Energies -1791.435086 Eh
Sum of electronic and thermal Enthalpies -1791.434142 Eh
Sum of electronic and thermal Free Energies -1791.496318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9427 -5.9199 -1.0018 6.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9949 -127.3107 -107.3634 -10.8750 0.0395 -0.0235

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