GENERAL INFO

Title: 000284099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl2NOS2
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: -2230.50455658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0136 -2.6070 0.2125 3.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2459 -129.8383 -117.7315 -2.4014 -4.7121 3.4672

JOB |

Energies

Energy Value Units
SCF Done: -2230.50454776 Eh
Zero-point correction 0.148997 Eh
Thermal correction to Energy 0.164008 Eh
Thermal correction to Enthalpy 0.164952 Eh
Thermal correction to Gibbs Free Energy 0.103720 Eh
Sum of electronic and zero-point Energies -2230.355550 Eh
Sum of electronic and thermal Energies -2230.340540 Eh
Sum of electronic and thermal Enthalpies -2230.339595 Eh
Sum of electronic and thermal Free Energies -2230.400827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8881 -2.7277 0.3759 3.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6453 -127.3891 -118.1219 -4.2776 -3.8653 4.0332

Report data Creative Commons License
This HTML file Creative Commons License