GENERAL INFO

Title: 000119577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 3 N 1 O 3 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: -2329.18373635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7825 -0.5087 -3.2995 4.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3092 -117.6808 -114.6773 -3.4690 -11.1140 -0.4354

JOB |

Energies

Energy Value Units
SCF Done: -2329.18375242 Eh
Zero-point correction 0.147109 Eh
Thermal correction to Energy 0.165017 Eh
Thermal correction to Enthalpy 0.165962 Eh
Thermal correction to Gibbs Free Energy 0.096301 Eh
Sum of electronic and zero-point Energies -2329.036643 Eh
Sum of electronic and thermal Energies -2329.018735 Eh
Sum of electronic and thermal Enthalpies -2329.017791 Eh
Sum of electronic and thermal Free Energies -2329.087451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7767 0.4803 -3.3083 4.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2362 -117.2484 -115.3000 -3.5148 13.6684 -0.1443

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