GENERAL INFO

Title: 000211706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClNOS2
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: -1809.16642018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2945 -1.6846 -0.0005 1.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0453 -128.7841 -106.3223 -2.0225 -0.0055 -0.0157

JOB |

Energies

Energy Value Units
SCF Done: -1809.16641321 Eh
Zero-point correction 0.162325 Eh
Thermal correction to Energy 0.176638 Eh
Thermal correction to Enthalpy 0.177582 Eh
Thermal correction to Gibbs Free Energy 0.119217 Eh
Sum of electronic and zero-point Energies -1809.004089 Eh
Sum of electronic and thermal Energies -1808.989775 Eh
Sum of electronic and thermal Enthalpies -1808.988831 Eh
Sum of electronic and thermal Free Energies -1809.047197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2469 1.6920 -0.0001 1.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1764 -127.6009 -106.3222 2.4004 0.0022 -0.0054

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