GENERAL INFO

Title: 000139114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 1 O 1 S 1
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: -1393.93635730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3621 -0.7575 -0.0020 2.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9550 -91.6751 -106.2661 4.2894 -0.0096 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1393.93638247 Eh
Zero-point correction 0.151631 Eh
Thermal correction to Energy 0.162688 Eh
Thermal correction to Enthalpy 0.163633 Eh
Thermal correction to Gibbs Free Energy 0.114399 Eh
Sum of electronic and zero-point Energies -1393.784752 Eh
Sum of electronic and thermal Energies -1393.773694 Eh
Sum of electronic and thermal Enthalpies -1393.772750 Eh
Sum of electronic and thermal Free Energies -1393.821984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3842 0.6845 0.0020 2.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3390 -91.1690 -106.2665 -3.4838 0.0105 0.0029

Report data Creative Commons License
This HTML file Creative Commons License