GENERAL INFO

Title: 000211693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125886
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: -1810.38158770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8904 -0.8704 -1.2676 2.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1392 -122.3979 -114.4032 -7.9376 -1.4031 -11.6326

JOB |

Energies

Energy Value Units
SCF Done: -1810.38159067 Eh
Zero-point correction 0.184403 Eh
Thermal correction to Energy 0.200370 Eh
Thermal correction to Enthalpy 0.201314 Eh
Thermal correction to Gibbs Free Energy 0.138958 Eh
Sum of electronic and zero-point Energies -1810.197187 Eh
Sum of electronic and thermal Energies -1810.181221 Eh
Sum of electronic and thermal Enthalpies -1810.180276 Eh
Sum of electronic and thermal Free Energies -1810.242632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7627 -1.3475 1.0066 2.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5555 -126.2141 -108.2584 10.1253 0.0295 6.7990

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