GENERAL INFO

Title: 000188726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 2 N 2 O 2 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: -2079.29001080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9926 0.8112 6.6256 7.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2580 -127.3473 -134.7887 -10.7346 0.9187 -13.2156

JOB |

Energies

Energy Value Units
SCF Done: -2079.29000026 Eh
Zero-point correction 0.224053 Eh
Thermal correction to Energy 0.244267 Eh
Thermal correction to Enthalpy 0.245211 Eh
Thermal correction to Gibbs Free Energy 0.172686 Eh
Sum of electronic and zero-point Energies -2079.065948 Eh
Sum of electronic and thermal Energies -2079.045733 Eh
Sum of electronic and thermal Enthalpies -2079.044789 Eh
Sum of electronic and thermal Free Energies -2079.117314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1657 1.3470 -6.4558 7.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3264 -121.0956 -136.2531 -3.8405 5.0724 -10.2258

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