GENERAL INFO

Title: 000002730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 3 N 1 O 3 P 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: -2748.25393796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1655 1.2012 0.8839 1.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7831 -128.9717 -147.6008 0.0266 -1.8047 -4.1014

JOB |

Energies

Energy Value Units
SCF Done: -2748.25385463 Eh
Zero-point correction 0.192931 Eh
Thermal correction to Energy 0.214585 Eh
Thermal correction to Enthalpy 0.215529 Eh
Thermal correction to Gibbs Free Energy 0.137039 Eh
Sum of electronic and zero-point Energies -2748.060924 Eh
Sum of electronic and thermal Energies -2748.039270 Eh
Sum of electronic and thermal Enthalpies -2748.038325 Eh
Sum of electronic and thermal Free Energies -2748.116816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3380 -1.1787 -0.8646 1.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4924 -129.1519 -147.3937 -1.0611 2.0996 -4.0117

Report data Creative Commons License
This HTML file Creative Commons License