GENERAL INFO

Title: 000211723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNOS2
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: -1810.37516253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1257 -2.3916 0.3906 3.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1969 -125.6717 -115.6207 4.3479 -5.7788 -8.6482

JOB |

Energies

Energy Value Units
SCF Done: -1810.37518014 Eh
Zero-point correction 0.185170 Eh
Thermal correction to Energy 0.200735 Eh
Thermal correction to Enthalpy 0.201679 Eh
Thermal correction to Gibbs Free Energy 0.140062 Eh
Sum of electronic and zero-point Energies -1810.190010 Eh
Sum of electronic and thermal Energies -1810.174445 Eh
Sum of electronic and thermal Enthalpies -1810.173501 Eh
Sum of electronic and thermal Free Energies -1810.235118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1096 -2.3479 -0.6536 3.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0375 -128.0643 -110.3563 -0.3712 -8.1524 5.6378

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