GENERAL INFO

Title: 000075769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 3 N 1 O 2 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: -2594.60921082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9435 -3.3685 3.5747 5.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3700 -127.9327 -116.1438 8.1389 -6.3277 1.0663

JOB |

Energies

Energy Value Units
SCF Done: -2594.60921155 Eh
Zero-point correction 0.134115 Eh
Thermal correction to Energy 0.151492 Eh
Thermal correction to Enthalpy 0.152436 Eh
Thermal correction to Gibbs Free Energy 0.086649 Eh
Sum of electronic and zero-point Energies -2594.475097 Eh
Sum of electronic and thermal Energies -2594.457719 Eh
Sum of electronic and thermal Enthalpies -2594.456775 Eh
Sum of electronic and thermal Free Energies -2594.522562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5149 4.5847 1.3017 5.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8673 -126.0177 -119.2601 11.0694 2.3113 2.1940

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