GENERAL INFO

Title: 000279442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H7Cl2NOS
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: -2060.83418866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1315 -2.3420 0.0545 3.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7942 -137.1493 -144.4411 26.5716 -0.4058 -0.0783

JOB |

Energies

Energy Value Units
SCF Done: -2060.83421388 Eh
Zero-point correction 0.181987 Eh
Thermal correction to Energy 0.198546 Eh
Thermal correction to Enthalpy 0.199491 Eh
Thermal correction to Gibbs Free Energy 0.136701 Eh
Sum of electronic and zero-point Energies -2060.652227 Eh
Sum of electronic and thermal Energies -2060.635668 Eh
Sum of electronic and thermal Enthalpies -2060.634723 Eh
Sum of electronic and thermal Free Energies -2060.697512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4677 1.8095 0.0055 3.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7825 -127.8754 -144.4426 24.1560 0.0134 -0.0043

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