GENERAL INFO

Title: 000154704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 2 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: -2174.09190839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7557 1.9425 4.1555 8.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5968 -143.0963 -158.1869 10.6041 3.2213 -2.2809

JOB |

Energies

Energy Value Units
SCF Done: -2174.09190118 Eh
Zero-point correction 0.202410 Eh
Thermal correction to Energy 0.222197 Eh
Thermal correction to Enthalpy 0.223141 Eh
Thermal correction to Gibbs Free Energy 0.151619 Eh
Sum of electronic and zero-point Energies -2173.889491 Eh
Sum of electronic and thermal Energies -2173.869705 Eh
Sum of electronic and thermal Enthalpies -2173.868760 Eh
Sum of electronic and thermal Free Energies -2173.940282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6581 3.4763 -3.2041 8.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7789 -138.4544 -156.4412 -16.1601 1.4012 3.8067

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