GENERAL INFO

Title: 000198310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 3 N 2 O 4 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: -3070.10805314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1530 2.1514 1.3984 2.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7747 -164.7194 -185.6365 11.2942 0.7820 0.9112

JOB |

Energies

Energy Value Units
SCF Done: -3070.10807331 Eh
Zero-point correction 0.262728 Eh
Thermal correction to Energy 0.289350 Eh
Thermal correction to Enthalpy 0.290295 Eh
Thermal correction to Gibbs Free Energy 0.200410 Eh
Sum of electronic and zero-point Energies -3069.845345 Eh
Sum of electronic and thermal Energies -3069.818723 Eh
Sum of electronic and thermal Enthalpies -3069.817779 Eh
Sum of electronic and thermal Free Energies -3069.907664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3243 -1.9872 1.5978 2.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8668 -166.3310 -184.8857 11.5641 -2.0531 -3.2140

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